REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3c6t_1_A DATA FIRST_RESID -1 DATA SEQUENCE NSPISPIETV PVKLKPGMDG PKVKQWPLTE EKIKALVEIC TEMEKEGKIS DATA SEQUENCE KIGPENPYNT PVFAIKKKDS TKWRKLVDFR ELNKRTQDFW EVQLGIPHPA DATA SEQUENCE GLKKKKSVTV LDVGDAYFSV PLDEDFRKYT AFTIPSINNE TPGIRYQYNV DATA SEQUENCE LPQGWKGSPA IFQSSMTKIL EPFRKQNPDI VIYQYMDDLY VGSDLEIGQH DATA SEQUENCE RTKIEELRQH LLRWGLTTPD KKHQKEPPFL WMGYELHPDK WTVQPIVLPE DATA SEQUENCE KDSWTVNDIQ KLVGKLNWAS QIYPGIKVRQ LCKLLRGTKA LTEVIPLTEE DATA SEQUENCE AELELAENRE ILKEPVHGVY YDPSKDLIAE IQKQGQGQWT YQIYQEPFKN DATA SEQUENCE LKTGKYARMR GAHTNDVKQL TEAVQKITTE SIVIWGKTPK FKLPIQKETW DATA SEQUENCE ETWWTEYWQA TWIPEWEFVN TPPLVKLWYQ LEKEPIVGAE TFYVDGAANR DATA SEQUENCE ETKLGKAGYV TNRGRQKVVT LTDTTNQKTE LQAIYLALQD SGLEVNIVTD DATA SEQUENCE SQYALGIIQA QPDQSESELV NQIIEQLIKK EKVYLAWVPA HKGIGGNEQV DATA SEQUENCE DKLVSAGIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.533 175.510 0.039 0.000 1.280 -1 N CA 0.000 53.066 53.050 0.027 0.000 0.885 -1 N CB 0.000 38.506 38.487 0.032 0.000 1.341 0 S N 0.976 116.710 115.700 0.056 0.000 2.525 0 S HA 0.485 4.953 4.470 -0.004 0.000 0.242 0 S C -2.673 171.982 174.600 0.091 0.000 1.164 0 S CA -1.070 57.178 58.200 0.079 0.000 1.154 0 S CB 0.076 63.347 63.200 0.118 0.000 0.875 0 S HN 0.229 nan 8.310 nan 0.000 0.482 1 P HA -0.169 nan 4.420 nan 0.000 0.276 1 P C -0.832 176.526 177.300 0.097 0.000 1.213 1 P CA 0.638 63.779 63.100 0.069 0.000 0.809 1 P CB 0.139 31.873 31.700 0.057 0.000 0.737 2 I N 0.908 121.532 120.570 0.090 0.000 2.390 2 I HA 0.136 4.304 4.170 -0.004 0.000 0.283 2 I C 0.745 176.931 176.117 0.114 0.000 1.016 2 I CA -0.148 61.222 61.300 0.116 0.000 1.151 2 I CB 1.214 39.277 38.000 0.105 0.000 1.293 2 I HN 0.169 nan 8.210 nan 0.000 0.458 3 S N 8.060 123.848 115.700 0.147 0.000 2.593 3 S HA 0.055 4.523 4.470 -0.004 0.000 0.300 3 S C -0.972 173.729 174.600 0.169 0.000 1.267 3 S CA -0.697 57.608 58.200 0.175 0.000 1.065 3 S CB 0.541 63.873 63.200 0.220 0.000 0.807 3 S HN 0.474 nan 8.310 nan 0.000 0.499 4 P HA -0.086 nan 4.420 nan 0.000 0.224 4 P C 0.931 178.377 177.300 0.244 0.000 1.142 4 P CA 0.479 63.652 63.100 0.121 0.000 0.778 4 P CB -0.500 31.171 31.700 -0.049 0.000 0.764 5 I N -1.537 119.243 120.570 0.350 0.000 3.246 5 I HA 0.123 4.291 4.170 -0.004 0.000 0.280 5 I C 0.615 176.838 176.117 0.177 0.000 1.239 5 I CA -0.219 61.275 61.300 0.322 0.000 1.336 5 I CB -0.150 37.930 38.000 0.133 0.000 1.383 5 I HN -0.097 nan 8.210 nan 0.000 0.617 6 E N 1.246 121.525 120.200 0.132 0.000 2.569 6 E HA 0.088 4.435 4.350 -0.004 0.000 0.258 6 E C -0.484 176.162 176.600 0.077 0.000 1.390 6 E CA 0.123 56.578 56.400 0.092 0.000 1.049 6 E CB 0.544 30.284 29.700 0.067 0.000 1.009 6 E HN 0.753 nan 8.360 nan 0.000 0.580 7 T N -0.250 114.345 114.554 0.070 0.000 2.930 7 T HA 0.388 4.736 4.350 -0.004 0.000 0.290 7 T C -1.168 173.573 174.700 0.067 0.000 1.052 7 T CA -0.678 61.466 62.100 0.075 0.000 1.017 7 T CB 1.360 70.277 68.868 0.082 0.000 1.137 7 T HN 0.136 nan 8.240 nan 0.000 0.511 8 V N 5.199 125.160 119.914 0.079 0.000 2.333 8 V HA 0.351 4.469 4.120 -0.004 0.000 0.274 8 V C -2.028 174.118 176.094 0.086 0.000 1.028 8 V CA -1.864 60.485 62.300 0.082 0.000 0.851 8 V CB 1.197 33.082 31.823 0.103 0.000 1.000 8 V HN 0.691 nan 8.190 nan 0.000 0.456 9 P HA 0.111 nan 4.420 nan 0.000 0.267 9 P C -0.180 177.139 177.300 0.031 0.000 1.328 9 P CA 0.291 63.425 63.100 0.058 0.000 0.990 9 P CB 0.627 32.353 31.700 0.043 0.000 1.168 10 V N 4.679 124.601 119.914 0.013 0.000 2.953 10 V HA 0.291 4.409 4.120 -0.004 0.000 0.304 10 V C 0.916 176.961 176.094 -0.081 0.000 1.073 10 V CA -0.001 62.229 62.300 -0.117 0.000 1.064 10 V CB 0.900 32.506 31.823 -0.362 0.000 1.047 10 V HN 0.465 nan 8.190 nan 0.000 0.478 11 K N 1.411 121.734 120.400 -0.128 0.000 2.439 11 K HA 0.687 5.005 4.320 -0.004 0.000 0.260 11 K C -1.469 175.164 176.600 0.054 0.000 1.032 11 K CA -0.902 55.399 56.287 0.022 0.000 0.882 11 K CB 2.307 34.797 32.500 -0.017 0.000 1.420 11 K HN 0.368 nan 8.250 nan 0.000 0.455 12 L N 1.304 122.572 121.223 0.074 0.000 2.332 12 L HA 0.442 4.779 4.340 -0.004 0.000 0.269 12 L C -0.177 176.689 176.870 -0.006 0.000 1.016 12 L CA -0.972 53.888 54.840 0.034 0.000 0.809 12 L CB 1.459 43.460 42.059 -0.096 0.000 1.280 12 L HN 0.400 nan 8.230 nan 0.000 0.447 13 K N 1.840 122.236 120.400 -0.006 0.000 2.447 13 K HA 0.134 4.451 4.320 -0.004 0.000 0.281 13 K C -2.292 174.305 176.600 -0.004 0.000 1.031 13 K CA -1.491 54.790 56.287 -0.010 0.000 1.019 13 K CB -0.034 32.466 32.500 0.000 0.000 0.918 13 K HN 0.209 nan 8.250 nan 0.000 0.476 14 P HA -0.192 nan 4.420 nan 0.000 0.261 14 P C 0.736 178.042 177.300 0.011 0.000 1.158 14 P CA 1.334 64.437 63.100 0.004 0.000 0.758 14 P CB 0.332 32.033 31.700 0.001 0.000 0.763 15 G N 1.810 110.620 108.800 0.017 0.000 2.217 15 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.246 15 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.246 15 G C 0.022 174.938 174.900 0.027 0.000 0.990 15 G CA -0.034 45.079 45.100 0.022 0.000 0.627 15 G HN 0.501 nan 8.290 nan 0.000 0.522 16 M N 0.523 120.135 119.600 0.021 0.000 2.465 16 M HA 0.615 5.093 4.480 -0.004 0.000 0.316 16 M C -0.830 175.477 176.300 0.011 0.000 1.121 16 M CA -0.810 54.502 55.300 0.020 0.000 0.934 16 M CB 1.929 34.536 32.600 0.013 0.000 1.692 16 M HN 0.060 nan 8.290 nan 0.000 0.444 17 D N 0.935 121.359 120.400 0.039 0.000 2.440 17 D HA 0.640 5.278 4.640 -0.004 0.000 0.258 17 D C 0.207 176.504 176.300 -0.005 0.000 1.092 17 D CA 0.122 54.160 54.000 0.064 0.000 1.016 17 D CB 1.585 42.500 40.800 0.190 0.000 1.141 17 D HN 0.722 nan 8.370 nan 0.000 0.552 18 G N -0.101 108.657 108.800 -0.071 0.000 2.683 18 G HA2 0.333 4.290 3.960 -0.004 0.000 0.260 18 G HA3 0.333 4.290 3.960 -0.004 0.000 0.260 18 G C -2.254 172.710 174.900 0.108 0.000 1.238 18 G CA -0.707 44.255 45.100 -0.230 0.000 0.934 18 G HN 0.420 nan 8.290 nan 0.000 0.534 19 P HA 0.312 nan 4.420 nan 0.000 0.274 19 P C -0.896 176.589 177.300 0.308 0.000 1.231 19 P CA -0.277 62.946 63.100 0.206 0.000 0.790 19 P CB 1.004 32.823 31.700 0.199 0.000 0.951 20 K N 0.735 121.270 120.400 0.226 0.000 3.207 20 K HA 0.327 4.645 4.320 -0.004 0.000 0.166 20 K C -0.793 175.891 176.600 0.141 0.000 1.079 20 K CA -0.464 55.934 56.287 0.184 0.000 0.818 20 K CB 1.169 33.754 32.500 0.141 0.000 0.967 20 K HN 0.236 nan 8.250 nan 0.000 0.594 21 V N 0.470 120.478 119.914 0.156 0.000 2.547 21 V HA 0.456 4.573 4.120 -0.004 0.000 0.299 21 V C -0.506 175.681 176.094 0.155 0.000 1.040 21 V CA -0.734 61.655 62.300 0.148 0.000 0.913 21 V CB 1.495 33.416 31.823 0.164 0.000 0.992 21 V HN 0.395 nan 8.190 nan 0.000 0.449 22 K N 4.384 124.866 120.400 0.138 0.000 2.412 22 K HA 0.211 4.528 4.320 -0.004 0.000 0.281 22 K C -0.073 176.674 176.600 0.245 0.000 1.027 22 K CA 0.319 56.687 56.287 0.136 0.000 0.989 22 K CB 0.728 33.268 32.500 0.067 0.000 0.935 22 K HN 0.889 nan 8.250 nan 0.000 0.475 23 Q N 4.656 124.591 119.800 0.225 0.000 2.293 23 Q HA 0.177 4.514 4.340 -0.004 0.000 0.263 23 Q C -1.248 174.962 176.000 0.350 0.000 1.002 23 Q CA -0.099 55.875 55.803 0.285 0.000 0.910 23 Q CB 0.378 29.226 28.738 0.183 0.000 1.185 23 Q HN 0.454 nan 8.270 nan 0.000 0.401 24 W N 5.357 126.688 121.300 0.051 0.000 2.158 24 W HA 0.291 4.948 4.660 -0.004 0.000 0.339 24 W C -1.966 174.590 176.519 0.060 0.000 1.294 24 W CA -2.401 54.972 57.345 0.046 0.000 1.231 24 W CB -0.791 28.692 29.460 0.039 0.000 1.143 24 W HN 0.591 nan 8.180 nan 0.000 0.571 25 P HA 0.026 nan 4.420 nan 0.000 0.266 25 P C -0.415 176.997 177.300 0.186 0.000 1.215 25 P CA 0.060 63.266 63.100 0.176 0.000 0.763 25 P CB 0.328 32.103 31.700 0.126 0.000 0.806 26 L N 3.054 124.359 121.223 0.137 0.000 2.352 26 L HA 0.436 4.773 4.340 -0.004 0.000 0.269 26 L C 1.204 178.116 176.870 0.070 0.000 1.034 26 L CA -0.366 54.544 54.840 0.118 0.000 0.806 26 L CB 0.594 42.700 42.059 0.079 0.000 1.244 26 L HN 0.366 nan 8.230 nan 0.000 0.447 27 T N -2.134 112.456 114.554 0.061 0.000 2.734 27 T HA 0.102 4.449 4.350 -0.004 0.000 0.314 27 T C 1.021 175.710 174.700 -0.019 0.000 1.057 27 T CA -0.285 61.835 62.100 0.033 0.000 1.047 27 T CB 0.527 69.427 68.868 0.054 0.000 0.991 27 T HN 0.602 nan 8.240 nan 0.000 0.540 28 E N 0.847 121.036 120.200 -0.018 0.000 2.051 28 E HA -0.187 4.161 4.350 -0.004 0.000 0.192 28 E C 2.223 178.759 176.600 -0.106 0.000 0.991 28 E CA 1.652 58.024 56.400 -0.047 0.000 0.799 28 E CB -0.132 29.553 29.700 -0.024 0.000 0.748 28 E HN 0.942 nan 8.360 nan 0.000 0.449 29 E N 1.429 121.569 120.200 -0.101 0.000 2.160 29 E HA -0.219 4.128 4.350 -0.004 0.000 0.195 29 E C 1.868 178.151 176.600 -0.528 0.000 0.991 29 E CA 1.132 57.411 56.400 -0.202 0.000 0.810 29 E CB -0.149 29.546 29.700 -0.008 0.000 0.742 29 E HN 0.091 nan 8.360 nan 0.000 0.466 30 K N 0.666 120.816 120.400 -0.417 0.000 2.031 30 K HA -0.003 4.314 4.320 -0.004 0.000 0.205 30 K C 2.226 178.595 176.600 -0.386 0.000 1.049 30 K CA 1.259 57.234 56.287 -0.518 0.000 0.939 30 K CB -0.107 32.243 32.500 -0.249 0.000 0.717 30 K HN 0.122 nan 8.250 nan 0.000 0.438 31 I N 1.347 121.784 120.570 -0.220 0.000 2.163 31 I HA -0.352 3.815 4.170 -0.004 0.000 0.243 31 I C 2.504 178.515 176.117 -0.177 0.000 1.085 31 I CA 1.349 62.564 61.300 -0.142 0.000 1.347 31 I CB -0.318 37.636 38.000 -0.076 0.000 1.044 31 I HN 0.181 nan 8.210 nan 0.000 0.408 32 K N 1.398 121.665 120.400 -0.222 0.000 1.978 32 K HA -0.222 4.095 4.320 -0.004 0.000 0.214 32 K C 2.277 178.700 176.600 -0.295 0.000 1.049 32 K CA 1.846 58.003 56.287 -0.216 0.000 0.939 32 K CB -0.312 32.068 32.500 -0.199 0.000 0.721 32 K HN 0.252 nan 8.250 nan 0.000 0.441 33 A N 1.497 123.991 122.820 -0.542 0.000 1.869 33 A HA -0.242 4.076 4.320 -0.004 0.000 0.218 33 A C 2.242 179.627 177.584 -0.332 0.000 1.203 33 A CA 2.100 53.754 52.037 -0.638 0.000 0.638 33 A CB -1.101 16.999 19.000 -1.501 0.000 0.831 33 A HN 0.423 nan 8.150 nan 0.000 0.450 34 L N -0.696 120.351 121.223 -0.293 0.000 2.021 34 L HA -0.249 4.089 4.340 -0.004 0.000 0.215 34 L C 2.609 179.439 176.870 -0.066 0.000 1.074 34 L CA 1.781 56.542 54.840 -0.131 0.000 0.760 34 L CB -0.752 41.263 42.059 -0.074 0.000 0.889 34 L HN 0.311 nan 8.230 nan 0.000 0.433 35 V N -0.261 119.612 119.914 -0.068 0.000 2.332 35 V HA -0.321 3.797 4.120 -0.004 0.000 0.248 35 V C 2.376 178.451 176.094 -0.031 0.000 1.055 35 V CA 2.010 64.299 62.300 -0.018 0.000 1.038 35 V CB -0.466 31.341 31.823 -0.026 0.000 0.651 35 V HN 0.438 nan 8.190 nan 0.000 0.450 36 E N -0.149 120.011 120.200 -0.066 0.000 2.051 36 E HA -0.193 4.154 4.350 -0.004 0.000 0.192 36 E C 2.104 178.676 176.600 -0.046 0.000 0.991 36 E CA 1.633 58.003 56.400 -0.051 0.000 0.799 36 E CB -0.227 29.440 29.700 -0.055 0.000 0.748 36 E HN 0.572 nan 8.360 nan 0.000 0.449 37 I N 0.088 120.624 120.570 -0.056 0.000 2.179 37 I HA -0.336 3.831 4.170 -0.004 0.000 0.242 37 I C 2.222 178.283 176.117 -0.093 0.000 1.088 37 I CA 0.735 62.004 61.300 -0.053 0.000 1.357 37 I CB -0.236 37.739 38.000 -0.040 0.000 1.051 37 I HN 0.279 nan 8.210 nan 0.000 0.409 38 C N 0.336 119.574 119.300 -0.104 0.000 2.446 38 C HA -0.102 4.356 4.460 -0.004 0.000 0.279 38 C C 3.145 177.994 174.990 -0.235 0.000 1.366 38 C CA 1.533 60.403 59.018 -0.247 0.000 1.763 38 C CB -1.175 26.419 27.740 -0.243 0.000 1.929 38 C HN 0.635 nan 8.230 nan 0.000 0.509 39 T N -1.097 113.413 114.554 -0.074 0.000 2.896 39 T HA -0.118 4.230 4.350 -0.004 0.000 0.263 39 T C 1.583 176.249 174.700 -0.058 0.000 1.050 39 T CA 1.701 63.785 62.100 -0.026 0.000 1.140 39 T CB -0.243 68.634 68.868 0.015 0.000 0.877 39 T HN 0.386 nan 8.240 nan 0.000 0.457 40 E N 1.251 121.411 120.200 -0.065 0.000 2.031 40 E HA -0.017 4.331 4.350 -0.004 0.000 0.193 40 E C 2.232 178.778 176.600 -0.090 0.000 0.994 40 E CA 1.520 57.885 56.400 -0.059 0.000 0.800 40 E CB -0.554 29.122 29.700 -0.041 0.000 0.752 40 E HN 0.618 nan 8.360 nan 0.000 0.447 41 M N 0.027 119.540 119.600 -0.144 0.000 2.080 41 M HA -0.197 4.280 4.480 -0.004 0.000 0.260 41 M C 2.366 178.545 176.300 -0.202 0.000 1.068 41 M CA 1.905 57.081 55.300 -0.207 0.000 1.109 41 M CB -0.398 32.018 32.600 -0.307 0.000 1.342 41 M HN 0.159 nan 8.290 nan 0.000 0.405 42 E N 1.002 121.074 120.200 -0.213 0.000 2.085 42 E HA -0.244 4.103 4.350 -0.004 0.000 0.194 42 E C 1.795 178.357 176.600 -0.063 0.000 0.994 42 E CA 1.433 57.758 56.400 -0.126 0.000 0.801 42 E CB 0.012 29.689 29.700 -0.038 0.000 0.743 42 E HN 0.427 nan 8.360 nan 0.000 0.453 43 K N -0.142 120.227 120.400 -0.053 0.000 2.281 43 K HA -0.157 4.161 4.320 -0.004 0.000 0.203 43 K C 1.400 177.982 176.600 -0.030 0.000 1.046 43 K CA 1.481 57.750 56.287 -0.031 0.000 0.938 43 K CB 0.076 32.561 32.500 -0.024 0.000 0.737 43 K HN 0.201 nan 8.250 nan 0.000 0.458 44 E N -1.654 118.518 120.200 -0.047 0.000 2.498 44 E HA 0.101 4.448 4.350 -0.004 0.000 0.203 44 E C 0.750 177.332 176.600 -0.031 0.000 1.013 44 E CA 0.315 56.695 56.400 -0.033 0.000 0.927 44 E CB 1.144 30.824 29.700 -0.034 0.000 1.012 44 E HN 0.377 nan 8.360 nan 0.000 0.482 45 G N 1.578 110.351 108.800 -0.045 0.000 2.194 45 G HA2 -0.355 3.602 3.960 -0.004 0.000 0.236 45 G HA3 -0.355 3.602 3.960 -0.004 0.000 0.236 45 G C 1.031 175.901 174.900 -0.049 0.000 0.987 45 G CA 0.484 45.567 45.100 -0.029 0.000 0.635 45 G HN 0.207 nan 8.290 nan 0.000 0.520 46 K N 0.064 120.399 120.400 -0.108 0.000 2.063 46 K HA 0.089 4.407 4.320 -0.004 0.000 0.208 46 K C 1.565 178.026 176.600 -0.232 0.000 1.048 46 K CA 1.684 57.859 56.287 -0.187 0.000 0.928 46 K CB -0.109 32.170 32.500 -0.368 0.000 0.713 46 K HN 0.823 nan 8.250 nan 0.000 0.442 47 I N -3.822 116.591 120.570 -0.262 0.000 3.239 47 I HA 0.421 4.588 4.170 -0.004 0.000 0.314 47 I C -0.961 175.104 176.117 -0.087 0.000 1.126 47 I CA -1.075 60.064 61.300 -0.268 0.000 0.973 47 I CB 2.546 40.248 38.000 -0.497 0.000 1.252 47 I HN -0.318 nan 8.210 nan 0.000 0.463 48 S N 0.736 116.467 115.700 0.051 0.000 2.536 48 S HA 0.417 4.885 4.470 -0.004 0.000 0.271 48 S C -0.919 173.774 174.600 0.155 0.000 1.134 48 S CA -0.866 57.404 58.200 0.116 0.000 0.897 48 S CB 2.023 65.243 63.200 0.032 0.000 1.094 48 S HN 0.530 nan 8.310 nan 0.000 0.473 49 K N 1.889 122.300 120.400 0.019 0.000 2.295 49 K HA 0.517 4.835 4.320 -0.004 0.000 0.270 49 K C -0.335 176.163 176.600 -0.169 0.000 1.011 49 K CA -0.005 56.147 56.287 -0.226 0.000 0.953 49 K CB 0.275 32.633 32.500 -0.238 0.000 0.956 49 K HN 0.604 nan 8.250 nan 0.000 0.477 50 I N -1.755 118.680 120.570 -0.225 0.000 3.006 50 I HA 0.501 4.669 4.170 -0.004 0.000 0.306 50 I C 0.144 176.165 176.117 -0.160 0.000 1.250 50 I CA -1.343 59.867 61.300 -0.151 0.000 0.996 50 I CB 1.850 39.780 38.000 -0.116 0.000 1.261 50 I HN 0.572 nan 8.210 nan 0.000 0.442 51 G N 1.520 110.249 108.800 -0.118 0.000 2.588 51 G HA2 0.496 4.453 3.960 -0.004 0.000 0.281 51 G HA3 0.496 4.453 3.960 -0.004 0.000 0.281 51 G C -1.829 173.008 174.900 -0.105 0.000 1.236 51 G CA -1.210 43.824 45.100 -0.110 0.000 0.969 51 G HN 0.619 nan 8.290 nan 0.000 0.504 52 P HA 0.005 nan 4.420 nan 0.000 0.245 52 P C 1.233 178.484 177.300 -0.081 0.000 1.212 52 P CA 0.480 63.530 63.100 -0.083 0.000 0.774 52 P CB 0.326 31.983 31.700 -0.072 0.000 0.999 53 E N 0.101 120.253 120.200 -0.080 0.000 2.153 53 E HA -0.148 4.199 4.350 -0.004 0.000 0.194 53 E C 0.728 177.265 176.600 -0.105 0.000 0.988 53 E CA 0.654 57.006 56.400 -0.081 0.000 0.811 53 E CB -1.224 28.436 29.700 -0.067 0.000 0.746 53 E HN 0.165 nan 8.360 nan 0.000 0.466 54 N N 2.845 121.483 118.700 -0.103 0.000 2.431 54 N HA 0.014 4.752 4.740 -0.004 0.000 0.265 54 N C -1.706 173.693 175.510 -0.184 0.000 1.184 54 N CA -1.445 51.531 53.050 -0.123 0.000 0.943 54 N CB 1.295 39.748 38.487 -0.057 0.000 1.080 54 N HN -0.065 nan 8.380 nan 0.000 0.477 55 P HA 0.065 nan 4.420 nan 0.000 0.249 55 P C -0.657 176.414 177.300 -0.382 0.000 1.229 55 P CA 0.348 63.198 63.100 -0.417 0.000 0.788 55 P CB 0.021 31.405 31.700 -0.527 0.000 1.072 56 Y N 0.588 120.904 120.300 0.027 0.000 2.376 56 Y HA 0.532 5.079 4.550 -0.004 0.000 0.325 56 Y C 1.037 176.982 175.900 0.076 0.000 1.199 56 Y CA -0.747 57.395 58.100 0.069 0.000 1.206 56 Y CB 0.868 39.380 38.460 0.087 0.000 1.229 56 Y HN -0.115 nan 8.280 nan 0.000 0.480 57 N N -0.195 118.673 118.700 0.280 0.000 2.504 57 N HA 0.331 5.069 4.740 -0.004 0.000 0.268 57 N C -1.975 173.666 175.510 0.218 0.000 1.184 57 N CA -0.329 52.852 53.050 0.217 0.000 0.875 57 N CB 2.086 40.664 38.487 0.151 0.000 1.630 57 N HN 0.626 nan 8.380 nan 0.000 0.486 58 T N 2.636 117.319 114.554 0.214 0.000 2.928 58 T HA 0.443 4.791 4.350 -0.004 0.000 0.296 58 T C -2.786 171.974 174.700 0.100 0.000 1.000 58 T CA -0.820 61.369 62.100 0.148 0.000 0.989 58 T CB 1.991 70.928 68.868 0.115 0.000 1.005 58 T HN 0.324 nan 8.240 nan 0.000 0.442 59 P HA 0.111 nan 4.420 nan 0.000 0.263 59 P C -0.644 176.593 177.300 -0.105 0.000 1.175 59 P CA -0.192 62.906 63.100 -0.004 0.000 0.761 59 P CB 0.315 31.981 31.700 -0.056 0.000 0.794 60 V N 1.328 121.209 119.914 -0.054 0.000 2.715 60 V HA 0.750 4.868 4.120 -0.004 0.000 0.310 60 V C -0.734 175.364 176.094 0.007 0.000 1.054 60 V CA -0.745 61.513 62.300 -0.070 0.000 0.928 60 V CB 1.953 33.768 31.823 -0.013 0.000 1.007 60 V HN 0.311 nan 8.190 nan 0.000 0.437 61 F N 1.562 121.392 119.950 -0.200 0.000 2.650 61 F HA 0.936 5.460 4.527 -0.004 0.000 0.320 61 F C -0.319 175.436 175.800 -0.075 0.000 1.091 61 F CA -0.679 57.219 58.000 -0.170 0.000 0.962 61 F CB 2.151 41.014 39.000 -0.228 0.000 1.363 61 F HN 0.990 nan 8.300 nan 0.000 0.482 62 A N 3.508 125.892 122.820 -0.725 0.000 2.442 62 A HA 0.711 5.029 4.320 -0.004 0.000 0.284 62 A C -1.789 175.516 177.584 -0.465 0.000 1.058 62 A CA -0.429 51.378 52.037 -0.383 0.000 0.738 62 A CB 0.541 19.423 19.000 -0.197 0.000 1.242 62 A HN 0.581 nan 8.150 nan 0.000 0.421 63 I N 0.504 120.957 120.570 -0.195 0.000 2.525 63 I HA 0.679 4.847 4.170 -0.004 0.000 0.301 63 I C 0.765 176.821 176.117 -0.101 0.000 0.992 63 I CA -0.780 60.448 61.300 -0.120 0.000 1.162 63 I CB 1.184 39.159 38.000 -0.042 0.000 1.332 63 I HN 0.653 nan 8.210 nan 0.000 0.458 64 K N 3.469 123.608 120.400 -0.435 0.000 2.011 64 K HA 0.307 4.624 4.320 -0.004 0.000 0.216 64 K C -0.251 176.122 176.600 -0.378 0.000 1.026 64 K CA 1.037 56.860 56.287 -0.773 0.000 0.987 64 K CB 0.085 31.929 32.500 -1.093 0.000 0.907 64 K HN 0.703 nan 8.250 nan 0.000 0.448 65 K N -0.634 119.584 120.400 -0.304 0.000 2.707 65 K HA 0.054 4.372 4.320 -0.004 0.000 0.275 65 K C -1.869 174.641 176.600 -0.149 0.000 1.060 65 K CA -0.467 55.708 56.287 -0.188 0.000 0.969 65 K CB 0.762 33.154 32.500 -0.180 0.000 1.379 65 K HN 0.107 nan 8.250 nan 0.000 0.409 66 K N 3.595 123.935 120.400 -0.100 0.000 2.165 66 K HA -0.024 4.294 4.320 -0.004 0.000 0.270 66 K C -0.296 176.260 176.600 -0.074 0.000 1.091 66 K CA 1.380 57.621 56.287 -0.078 0.000 1.019 66 K CB -0.117 32.349 32.500 -0.056 0.000 1.101 66 K HN 0.773 nan 8.250 nan 0.000 0.397 67 D N 0.513 120.864 120.400 -0.081 0.000 5.111 67 D HA -0.202 4.436 4.640 -0.004 0.000 0.143 67 D C -0.127 176.122 176.300 -0.084 0.000 0.600 67 D CA 0.757 54.715 54.000 -0.070 0.000 1.173 67 D CB -0.923 39.844 40.800 -0.055 0.000 0.836 67 D HN 0.444 nan 8.370 nan 0.000 0.572 68 S N -1.041 114.611 115.700 -0.080 0.000 2.611 68 S HA 0.286 4.754 4.470 -0.004 0.000 0.252 68 S C 1.069 175.594 174.600 -0.125 0.000 1.369 68 S CA 1.545 59.697 58.200 -0.081 0.000 0.975 68 S CB 0.453 63.617 63.200 -0.060 0.000 0.937 68 S HN 0.431 nan 8.310 nan 0.000 0.584 69 T N 0.031 114.519 114.554 -0.111 0.000 3.182 69 T HA 0.270 4.617 4.350 -0.004 0.000 0.277 69 T C -0.246 174.370 174.700 -0.140 0.000 1.013 69 T CA -0.582 61.430 62.100 -0.146 0.000 0.900 69 T CB -0.161 68.663 68.868 -0.074 0.000 1.098 69 T HN 0.589 nan 8.240 nan 0.000 0.543 70 K N 0.450 120.782 120.400 -0.112 0.000 2.130 70 K HA 0.550 4.867 4.320 -0.004 0.000 0.268 70 K C -1.273 175.284 176.600 -0.072 0.000 0.983 70 K CA -0.820 55.456 56.287 -0.019 0.000 0.893 70 K CB 0.780 33.291 32.500 0.017 0.000 1.066 70 K HN 0.147 nan 8.250 nan 0.000 0.450 71 W N 2.631 123.904 121.300 -0.045 0.000 2.381 71 W HA 0.429 5.086 4.660 -0.004 0.000 0.329 71 W C 0.079 176.564 176.519 -0.058 0.000 1.157 71 W CA -0.633 56.674 57.345 -0.064 0.000 1.240 71 W CB 1.090 30.504 29.460 -0.076 0.000 1.199 71 W HN 0.337 nan 8.180 nan 0.000 0.579 72 R N 2.159 122.768 120.500 0.181 0.000 2.514 72 R HA 0.362 4.700 4.340 -0.004 0.000 0.301 72 R C -0.633 175.712 176.300 0.076 0.000 0.962 72 R CA -1.354 54.806 56.100 0.100 0.000 0.882 72 R CB 1.372 31.702 30.300 0.050 0.000 1.143 72 R HN 0.473 nan 8.270 nan 0.000 0.452 73 K N 3.124 123.551 120.400 0.044 0.000 2.322 73 K HA 0.315 4.632 4.320 -0.004 0.000 0.283 73 K C -0.776 175.823 176.600 -0.001 0.000 1.042 73 K CA -0.222 56.061 56.287 -0.007 0.000 0.958 73 K CB 0.592 33.072 32.500 -0.033 0.000 0.984 73 K HN 0.486 nan 8.250 nan 0.000 0.473 74 L N 4.618 125.830 121.223 -0.017 0.000 2.385 74 L HA 0.449 4.786 4.340 -0.004 0.000 0.273 74 L C -1.038 175.768 176.870 -0.107 0.000 0.990 74 L CA -1.343 53.492 54.840 -0.008 0.000 0.821 74 L CB 2.134 44.241 42.059 0.079 0.000 1.279 74 L HN 0.420 nan 8.230 nan 0.000 0.412 75 V N 1.342 121.144 119.914 -0.188 0.000 2.384 75 V HA 0.194 4.312 4.120 -0.004 0.000 0.287 75 V C -0.388 175.478 176.094 -0.380 0.000 1.020 75 V CA -0.582 61.459 62.300 -0.432 0.000 0.850 75 V CB 1.903 33.246 31.823 -0.800 0.000 0.987 75 V HN 0.612 nan 8.190 nan 0.000 0.436 76 D N 3.793 124.007 120.400 -0.311 0.000 2.402 76 D HA 0.190 4.828 4.640 -0.004 0.000 0.235 76 D C 0.243 176.477 176.300 -0.110 0.000 1.226 76 D CA -0.152 53.757 54.000 -0.152 0.000 0.918 76 D CB 0.379 41.111 40.800 -0.115 0.000 1.043 76 D HN 0.371 nan 8.370 nan 0.000 0.506 77 F N 2.478 122.472 119.950 0.073 0.000 2.693 77 F HA 0.217 4.742 4.527 -0.004 0.000 0.303 77 F C 2.073 177.950 175.800 0.128 0.000 1.143 77 F CA -0.200 57.872 58.000 0.120 0.000 1.389 77 F CB 0.014 39.110 39.000 0.160 0.000 1.060 77 F HN 0.280 nan 8.300 nan 0.000 0.535 78 R N 0.072 120.717 120.500 0.242 0.000 2.113 78 R HA -0.248 4.090 4.340 -0.004 0.000 0.244 78 R C 1.985 178.396 176.300 0.186 0.000 1.142 78 R CA 1.962 58.171 56.100 0.182 0.000 0.953 78 R CB -0.334 30.044 30.300 0.129 0.000 0.860 78 R HN 0.181 nan 8.270 nan 0.000 0.438 79 E N 0.731 121.047 120.200 0.193 0.000 2.047 79 E HA -0.159 4.188 4.350 -0.004 0.000 0.191 79 E C 1.795 178.518 176.600 0.204 0.000 0.987 79 E CA 0.825 57.332 56.400 0.177 0.000 0.799 79 E CB -0.224 29.574 29.700 0.164 0.000 0.752 79 E HN 0.111 nan 8.360 nan 0.000 0.449 80 L N 0.985 122.379 121.223 0.284 0.000 2.046 80 L HA -0.166 4.171 4.340 -0.004 0.000 0.208 80 L C 1.546 178.612 176.870 0.328 0.000 1.077 80 L CA 1.786 56.806 54.840 0.299 0.000 0.747 80 L CB -0.769 41.521 42.059 0.385 0.000 0.896 80 L HN 0.106 nan 8.230 nan 0.000 0.432 81 N N 0.446 119.338 118.700 0.321 0.000 2.149 81 N HA -0.249 4.489 4.740 -0.004 0.000 0.188 81 N C 1.709 177.305 175.510 0.142 0.000 1.019 81 N CA 1.654 54.829 53.050 0.208 0.000 0.857 81 N CB -0.373 38.202 38.487 0.147 0.000 0.997 81 N HN 0.531 nan 8.380 nan 0.000 0.426 82 K N 0.845 121.327 120.400 0.136 0.000 2.487 82 K HA 0.076 4.394 4.320 -0.004 0.000 0.192 82 K C 1.089 177.743 176.600 0.089 0.000 1.027 82 K CA 0.449 56.793 56.287 0.095 0.000 1.054 82 K CB 0.275 32.827 32.500 0.086 0.000 0.824 82 K HN 0.082 nan 8.250 nan 0.000 0.510 83 R N -0.253 120.317 120.500 0.115 0.000 2.344 83 R HA 0.119 4.457 4.340 -0.004 0.000 0.209 83 R C -0.047 176.316 176.300 0.105 0.000 0.886 83 R CA -0.004 56.144 56.100 0.080 0.000 1.040 83 R CB 0.755 31.080 30.300 0.041 0.000 1.114 83 R HN -0.010 nan 8.270 nan 0.000 0.547 84 T N 3.049 117.724 114.554 0.200 0.000 2.901 84 T HA 0.002 4.350 4.350 -0.004 0.000 0.301 84 T C 0.155 174.891 174.700 0.060 0.000 1.012 84 T CA -0.191 62.058 62.100 0.249 0.000 1.135 84 T CB 1.015 70.136 68.868 0.422 0.000 0.936 84 T HN 0.240 nan 8.240 nan 0.000 0.539 85 Q N 2.651 122.415 119.800 -0.060 0.000 2.427 85 Q HA -0.026 4.311 4.340 -0.004 0.000 0.310 85 Q C -0.760 175.081 176.000 -0.266 0.000 1.167 85 Q CA -0.082 55.598 55.803 -0.206 0.000 0.991 85 Q CB 0.389 28.910 28.738 -0.361 0.000 1.287 85 Q HN 0.433 nan 8.270 nan 0.000 0.443 86 D N 1.191 121.469 120.400 -0.203 0.000 2.341 86 D HA 0.266 4.904 4.640 -0.004 0.000 0.245 86 D C -0.706 175.434 176.300 -0.267 0.000 1.106 86 D CA 0.113 54.046 54.000 -0.111 0.000 0.905 86 D CB 0.406 41.190 40.800 -0.026 0.000 1.202 86 D HN 0.361 nan 8.370 nan 0.000 0.426 87 F N -0.076 119.835 119.950 -0.066 0.000 2.509 87 F HA 0.284 4.809 4.527 -0.004 0.000 0.334 87 F C 0.727 176.588 175.800 0.102 0.000 1.060 87 F CA -1.211 56.778 58.000 -0.018 0.000 0.997 87 F CB 0.907 39.838 39.000 -0.116 0.000 1.271 87 F HN 0.252 nan 8.300 nan 0.000 0.488 88 W N 2.030 123.398 121.300 0.114 0.000 2.257 88 W HA 0.030 4.687 4.660 -0.004 0.000 0.337 88 W C -0.083 176.457 176.519 0.036 0.000 1.321 88 W CA -0.544 56.829 57.345 0.047 0.000 1.267 88 W CB 0.580 30.058 29.460 0.030 0.000 1.187 88 W HN 0.421 nan 8.180 nan 0.000 0.565 89 E N 3.224 122.737 120.200 -1.145 0.000 2.585 89 E HA -0.073 4.275 4.350 -0.004 0.000 0.252 89 E C 0.952 177.055 176.600 -0.828 0.000 0.981 89 E CA 0.124 55.941 56.400 -0.972 0.000 0.943 89 E CB 0.668 29.703 29.700 -1.109 0.000 0.923 89 E HN 0.319 nan 8.360 nan 0.000 0.486 90 V N 2.969 122.645 119.914 -0.398 0.000 2.246 90 V HA -0.248 3.870 4.120 -0.004 0.000 0.237 90 V C 1.096 177.077 176.094 -0.188 0.000 1.025 90 V CA 1.729 63.894 62.300 -0.225 0.000 0.993 90 V CB -0.480 31.251 31.823 -0.153 0.000 0.642 90 V HN 0.632 nan 8.190 nan 0.000 0.466 91 Q N -0.532 119.190 119.800 -0.129 0.000 2.257 91 Q HA 0.486 4.823 4.340 -0.004 0.000 0.262 91 Q C -1.207 174.744 176.000 -0.082 0.000 0.997 91 Q CA -0.389 55.382 55.803 -0.052 0.000 0.873 91 Q CB 1.511 30.276 28.738 0.045 0.000 1.312 91 Q HN 0.294 nan 8.270 nan 0.000 0.450 92 L N 3.324 124.529 121.223 -0.029 0.000 2.502 92 L HA 0.720 5.057 4.340 -0.004 0.000 0.247 92 L C -0.265 176.626 176.870 0.035 0.000 1.180 92 L CA 0.174 55.000 54.840 -0.023 0.000 0.956 92 L CB -0.101 41.938 42.059 -0.034 0.000 1.282 92 L HN 0.782 nan 8.230 nan 0.000 0.470 93 G N 2.523 111.360 108.800 0.062 0.000 2.841 93 G HA2 0.020 3.977 3.960 -0.004 0.000 0.684 93 G HA3 0.020 3.977 3.960 -0.004 0.000 0.684 93 G C -0.912 174.078 174.900 0.150 0.000 1.273 93 G CA -0.728 44.427 45.100 0.092 0.000 0.811 93 G HN 0.505 nan 8.290 nan 0.000 0.631 94 I N 0.126 120.800 120.570 0.174 0.000 2.498 94 I HA 0.820 4.988 4.170 -0.004 0.000 0.301 94 I C -1.897 174.339 176.117 0.198 0.000 0.984 94 I CA -2.613 58.826 61.300 0.233 0.000 1.204 94 I CB 1.559 39.686 38.000 0.211 0.000 1.362 94 I HN 0.325 nan 8.210 nan 0.000 0.471 95 P HA 0.050 nan 4.420 nan 0.000 0.266 95 P C -0.987 176.319 177.300 0.011 0.000 1.195 95 P CA 0.285 63.427 63.100 0.070 0.000 0.768 95 P CB 0.219 31.850 31.700 -0.115 0.000 0.838 96 H N 3.942 122.898 119.070 -0.190 0.000 2.489 96 H HA 0.164 4.717 4.556 -0.004 0.000 0.322 96 H C -1.678 173.322 175.328 -0.545 0.000 1.091 96 H CA -2.053 53.785 56.048 -0.351 0.000 1.291 96 H CB 1.468 31.017 29.762 -0.356 0.000 1.436 96 H HN 0.214 nan 8.280 nan 0.000 0.480 97 P HA -0.148 nan 4.420 nan 0.000 0.216 97 P C 0.945 177.853 177.300 -0.652 0.000 1.150 97 P CA 1.847 64.335 63.100 -1.021 0.000 0.843 97 P CB 0.122 30.768 31.700 -1.757 0.000 0.787 98 A N -0.720 121.856 122.820 -0.407 0.000 2.168 98 A HA 0.109 4.426 4.320 -0.004 0.000 0.215 98 A C 2.183 179.957 177.584 0.316 0.000 1.152 98 A CA 1.415 53.521 52.037 0.116 0.000 0.716 98 A CB -1.358 17.888 19.000 0.410 0.000 0.794 98 A HN 0.305 nan 8.150 nan 0.000 0.465 99 G N -0.883 107.910 108.800 -0.013 0.000 2.939 99 G HA2 0.324 4.281 3.960 -0.004 0.000 0.210 99 G HA3 0.324 4.281 3.960 -0.004 0.000 0.210 99 G C 0.442 175.457 174.900 0.192 0.000 1.160 99 G CA -0.348 44.695 45.100 -0.095 0.000 0.770 99 G HN 0.382 nan 8.290 nan 0.000 0.543 100 L N 1.877 123.192 121.223 0.153 0.000 2.530 100 L HA 0.149 4.487 4.340 -0.004 0.000 0.273 100 L C 0.454 177.476 176.870 0.253 0.000 1.141 100 L CA -0.157 54.758 54.840 0.126 0.000 0.905 100 L CB 0.531 42.517 42.059 -0.121 0.000 1.202 100 L HN 0.026 nan 8.230 nan 0.000 0.473 101 K N 3.061 123.627 120.400 0.276 0.000 2.489 101 K HA -0.023 4.294 4.320 -0.004 0.000 0.278 101 K C 0.124 176.760 176.600 0.060 0.000 1.000 101 K CA -0.101 56.305 56.287 0.199 0.000 1.012 101 K CB 0.499 33.086 32.500 0.145 0.000 0.903 101 K HN 0.242 nan 8.250 nan 0.000 0.485 102 K N 3.413 123.848 120.400 0.057 0.000 2.412 102 K HA 0.008 4.326 4.320 -0.004 0.000 0.284 102 K C -0.560 176.025 176.600 -0.025 0.000 1.046 102 K CA 0.363 56.654 56.287 0.008 0.000 0.999 102 K CB 0.463 33.019 32.500 0.093 0.000 0.941 102 K HN 0.181 nan 8.250 nan 0.000 0.474 103 K N 3.615 123.975 120.400 -0.067 0.000 2.267 103 K HA 0.191 4.509 4.320 -0.004 0.000 0.246 103 K C 0.355 176.917 176.600 -0.065 0.000 0.954 103 K CA -0.634 55.620 56.287 -0.054 0.000 0.824 103 K CB 1.670 34.142 32.500 -0.047 0.000 1.167 103 K HN 0.502 nan 8.250 nan 0.000 0.431 104 K N 0.413 120.769 120.400 -0.074 0.000 2.026 104 K HA 0.006 4.324 4.320 -0.004 0.000 0.208 104 K C -0.008 176.508 176.600 -0.139 0.000 1.048 104 K CA 1.246 57.481 56.287 -0.088 0.000 0.929 104 K CB 0.225 32.676 32.500 -0.081 0.000 0.713 104 K HN 0.448 nan 8.250 nan 0.000 0.439 105 S N -0.292 115.249 115.700 -0.265 0.000 2.548 105 S HA 0.464 4.932 4.470 -0.004 0.000 0.286 105 S C -1.314 173.136 174.600 -0.249 0.000 1.098 105 S CA -0.909 57.071 58.200 -0.368 0.000 0.930 105 S CB 2.342 65.030 63.200 -0.853 0.000 1.070 105 S HN 0.162 nan 8.310 nan 0.000 0.480 106 V N 0.329 120.271 119.914 0.046 0.000 2.971 106 V HA 0.989 5.106 4.120 -0.004 0.000 0.309 106 V C -0.780 175.514 176.094 0.333 0.000 1.130 106 V CA -0.562 61.870 62.300 0.221 0.000 0.964 106 V CB 1.739 33.646 31.823 0.139 0.000 1.029 106 V HN 1.005 nan 8.190 nan 0.000 0.427 107 T N 1.264 115.981 114.554 0.272 0.000 2.900 107 T HA 0.706 5.054 4.350 -0.004 0.000 0.295 107 T C -0.491 174.227 174.700 0.031 0.000 1.044 107 T CA -0.254 61.953 62.100 0.179 0.000 0.995 107 T CB 1.433 70.387 68.868 0.144 0.000 1.072 107 T HN 1.989 nan 8.240 nan 0.000 0.473 108 V N 3.926 123.785 119.914 -0.092 0.000 2.407 108 V HA 0.642 4.759 4.120 -0.004 0.000 0.278 108 V C -0.876 175.217 176.094 -0.001 0.000 1.037 108 V CA -0.838 61.404 62.300 -0.097 0.000 0.900 108 V CB 0.356 31.963 31.823 -0.360 0.000 0.983 108 V HN 0.903 nan 8.190 nan 0.000 0.459 109 L N 7.487 128.720 121.223 0.015 0.000 2.337 109 L HA 0.488 4.825 4.340 -0.004 0.000 0.269 109 L C -0.335 176.539 176.870 0.006 0.000 1.018 109 L CA -0.665 54.179 54.840 0.006 0.000 0.876 109 L CB 1.283 43.331 42.059 -0.018 0.000 1.236 109 L HN 0.805 nan 8.230 nan 0.000 0.436 110 D N 3.031 123.448 120.400 0.028 0.000 2.256 110 D HA 0.199 4.836 4.640 -0.004 0.000 0.250 110 D C -0.075 176.235 176.300 0.017 0.000 1.093 110 D CA -0.432 53.583 54.000 0.024 0.000 0.882 110 D CB 2.603 43.423 40.800 0.033 0.000 1.185 110 D HN 0.015 nan 8.370 nan 0.000 0.437 111 V N 1.837 121.764 119.914 0.022 0.000 2.530 111 V HA 0.379 4.496 4.120 -0.004 0.000 0.282 111 V C 1.280 177.367 176.094 -0.012 0.000 1.048 111 V CA -0.438 61.887 62.300 0.042 0.000 0.997 111 V CB 1.196 33.101 31.823 0.136 0.000 0.987 111 V HN 0.729 nan 8.190 nan 0.000 0.477 112 G N 2.573 111.374 108.800 0.001 0.000 2.403 112 G HA2 0.317 4.275 3.960 -0.004 0.000 0.259 112 G HA3 0.317 4.275 3.960 -0.004 0.000 0.259 112 G C 0.031 174.916 174.900 -0.024 0.000 1.244 112 G CA -0.234 44.852 45.100 -0.022 0.000 0.849 112 G HN 0.885 nan 8.290 nan 0.000 0.532 113 D N 0.862 121.216 120.400 -0.077 0.000 2.802 113 D HA -0.246 4.392 4.640 -0.004 0.000 0.229 113 D C 1.646 177.881 176.300 -0.108 0.000 1.203 113 D CA 0.795 54.734 54.000 -0.102 0.000 0.712 113 D CB -0.666 40.157 40.800 0.038 0.000 0.973 113 D HN 0.645 nan 8.370 nan 0.000 0.407 114 A N 0.582 123.242 122.820 -0.265 0.000 1.852 114 A HA -0.264 4.053 4.320 -0.004 0.000 0.217 114 A C 1.915 179.480 177.584 -0.032 0.000 1.215 114 A CA 1.813 53.674 52.037 -0.293 0.000 0.641 114 A CB -0.986 17.498 19.000 -0.859 0.000 0.838 114 A HN 0.650 nan 8.150 nan 0.000 0.450 115 Y N -2.235 117.867 120.300 -0.331 0.000 2.274 115 Y HA -0.202 4.346 4.550 -0.004 0.000 0.290 115 Y C 2.241 178.238 175.900 0.161 0.000 1.145 115 Y CA 0.494 58.515 58.100 -0.132 0.000 1.203 115 Y CB -0.260 38.044 38.460 -0.260 0.000 0.984 115 Y HN 0.328 nan 8.280 nan 0.000 0.533 116 F N -0.480 119.591 119.950 0.202 0.000 2.558 116 F HA -0.091 4.433 4.527 -0.004 0.000 0.298 116 F C 2.152 178.046 175.800 0.156 0.000 1.119 116 F CA 0.345 58.449 58.000 0.173 0.000 1.451 116 F CB -0.898 38.179 39.000 0.128 0.000 1.091 116 F HN -0.163 nan 8.300 nan 0.000 0.563 117 S N -0.514 115.381 115.700 0.325 0.000 2.603 117 S HA 0.128 4.596 4.470 -0.004 0.000 0.220 117 S C 0.504 175.258 174.600 0.255 0.000 0.967 117 S CA 0.154 58.507 58.200 0.255 0.000 0.920 117 S CB -0.206 63.127 63.200 0.223 0.000 0.773 117 S HN 0.075 nan 8.310 nan 0.000 0.529 118 V N 2.098 122.185 119.914 0.288 0.000 2.638 118 V HA 0.575 4.693 4.120 -0.004 0.000 0.306 118 V C -2.920 173.302 176.094 0.213 0.000 1.052 118 V CA -2.605 59.840 62.300 0.242 0.000 0.885 118 V CB 2.479 34.456 31.823 0.257 0.000 0.999 118 V HN -0.105 nan 8.190 nan 0.000 0.424 119 P HA 0.304 nan 4.420 nan 0.000 0.274 119 P C -1.184 176.200 177.300 0.140 0.000 1.260 119 P CA -0.353 62.836 63.100 0.148 0.000 0.793 119 P CB 1.146 32.920 31.700 0.123 0.000 1.048 120 L N 0.628 121.927 121.223 0.127 0.000 2.362 120 L HA 0.442 4.780 4.340 -0.004 0.000 0.275 120 L C -0.508 176.429 176.870 0.112 0.000 0.998 120 L CA -0.797 54.109 54.840 0.110 0.000 0.820 120 L CB 1.176 43.288 42.059 0.089 0.000 1.270 120 L HN 0.194 nan 8.230 nan 0.000 0.415 121 D N 2.836 123.306 120.400 0.117 0.000 2.662 121 D HA -0.107 4.531 4.640 -0.004 0.000 0.233 121 D C 1.004 177.393 176.300 0.149 0.000 1.129 121 D CA 0.946 55.023 54.000 0.128 0.000 0.851 121 D CB 0.839 41.718 40.800 0.132 0.000 1.152 121 D HN 0.741 nan 8.370 nan 0.000 0.507 122 E N 1.997 122.264 120.200 0.111 0.000 2.085 122 E HA -0.201 4.147 4.350 -0.004 0.000 0.194 122 E C 0.661 177.307 176.600 0.077 0.000 0.994 122 E CA 1.444 57.895 56.400 0.084 0.000 0.801 122 E CB 0.083 29.820 29.700 0.062 0.000 0.743 122 E HN 0.625 nan 8.360 nan 0.000 0.453 123 D N -0.792 119.670 120.400 0.104 0.000 2.338 123 D HA -0.052 4.585 4.640 -0.004 0.000 0.239 123 D C 0.635 177.019 176.300 0.141 0.000 1.095 123 D CA 0.268 54.317 54.000 0.083 0.000 0.888 123 D CB -0.112 40.756 40.800 0.113 0.000 0.899 123 D HN 0.129 nan 8.370 nan 0.000 0.525 124 F N 0.333 120.292 119.950 0.015 0.000 2.727 124 F HA 0.275 4.800 4.527 -0.004 0.000 0.302 124 F C 1.846 177.622 175.800 -0.040 0.000 1.107 124 F CA -0.285 57.756 58.000 0.068 0.000 1.277 124 F CB 0.423 39.468 39.000 0.075 0.000 1.079 124 F HN -0.281 nan 8.300 nan 0.000 0.594 125 R N 1.173 121.689 120.500 0.027 0.000 2.096 125 R HA -0.243 4.095 4.340 -0.004 0.000 0.240 125 R C 2.150 178.376 176.300 -0.124 0.000 1.139 125 R CA 2.379 58.473 56.100 -0.010 0.000 0.952 125 R CB -0.474 29.847 30.300 0.035 0.000 0.854 125 R HN 0.330 nan 8.270 nan 0.000 0.436 126 K N -0.318 119.930 120.400 -0.253 0.000 2.160 126 K HA -0.214 4.103 4.320 -0.004 0.000 0.206 126 K C 1.172 177.545 176.600 -0.378 0.000 1.047 126 K CA 1.895 58.003 56.287 -0.298 0.000 0.930 126 K CB -0.449 31.830 32.500 -0.368 0.000 0.720 126 K HN 0.332 nan 8.250 nan 0.000 0.450 127 Y N 1.906 121.937 120.300 -0.449 0.000 2.529 127 Y HA 0.019 4.567 4.550 -0.004 0.000 0.290 127 Y C 1.743 177.483 175.900 -0.265 0.000 1.177 127 Y CA 0.671 58.416 58.100 -0.591 0.000 1.305 127 Y CB 0.089 37.957 38.460 -0.987 0.000 1.047 127 Y HN 0.290 nan 8.280 nan 0.000 0.522 128 T N -2.585 111.969 114.554 0.001 0.000 3.163 128 T HA 0.459 4.806 4.350 -0.004 0.000 0.252 128 T C 0.848 175.798 174.700 0.416 0.000 1.056 128 T CA -0.164 62.090 62.100 0.256 0.000 0.947 128 T CB -0.424 68.615 68.868 0.286 0.000 1.016 128 T HN 0.212 nan 8.240 nan 0.000 0.554 129 A N 1.953 124.933 122.820 0.266 0.000 2.580 129 A HA 0.465 4.783 4.320 -0.004 0.000 0.244 129 A C 0.035 177.817 177.584 0.330 0.000 1.045 129 A CA -0.150 52.021 52.037 0.223 0.000 0.761 129 A CB -0.813 18.285 19.000 0.164 0.000 0.962 129 A HN 0.823 nan 8.150 nan 0.000 0.512 130 F N -0.152 119.881 119.950 0.139 0.000 2.650 130 F HA 0.869 5.394 4.527 -0.004 0.000 0.320 130 F C -0.340 175.515 175.800 0.092 0.000 1.091 130 F CA -0.886 57.176 58.000 0.104 0.000 0.962 130 F CB 1.498 40.547 39.000 0.081 0.000 1.363 130 F HN 0.309 nan 8.300 nan 0.000 0.482 131 T N 2.507 117.169 114.554 0.179 0.000 2.949 131 T HA 0.497 4.845 4.350 -0.004 0.000 0.300 131 T C -0.524 174.266 174.700 0.150 0.000 0.988 131 T CA -0.370 61.756 62.100 0.044 0.000 0.993 131 T CB 1.058 69.942 68.868 0.027 0.000 0.984 131 T HN 0.646 nan 8.240 nan 0.000 0.442 132 I N 5.931 126.572 120.570 0.119 0.000 2.517 132 I HA 0.228 4.395 4.170 -0.004 0.000 0.285 132 I C -1.778 174.367 176.117 0.048 0.000 1.106 132 I CA -1.691 59.675 61.300 0.111 0.000 1.402 132 I CB 0.472 38.538 38.000 0.110 0.000 1.399 132 I HN 0.328 nan 8.210 nan 0.000 0.535 133 P HA 0.231 nan 4.420 nan 0.000 0.280 133 P C -0.672 176.637 177.300 0.016 0.000 1.272 133 P CA -0.546 62.577 63.100 0.038 0.000 0.819 133 P CB 1.235 32.973 31.700 0.064 0.000 1.122 134 S N -0.377 115.329 115.700 0.009 0.000 2.713 134 S HA 0.457 4.925 4.470 -0.004 0.000 0.277 134 S C 0.515 175.118 174.600 0.006 0.000 1.168 134 S CA -0.794 57.406 58.200 -0.002 0.000 0.994 134 S CB -0.311 62.883 63.200 -0.009 0.000 1.054 134 S HN 0.277 nan 8.310 nan 0.000 0.555 135 I N 3.001 123.570 120.570 -0.001 0.000 2.578 135 I HA 0.131 4.298 4.170 -0.004 0.000 0.286 135 I C 0.676 176.799 176.117 0.010 0.000 1.126 135 I CA 0.278 61.580 61.300 0.004 0.000 1.380 135 I CB -1.604 36.394 38.000 -0.002 0.000 1.408 135 I HN 0.728 nan 8.210 nan 0.000 0.532 136 N N 4.181 122.893 118.700 0.020 0.000 1.404 136 N HA -0.348 4.390 4.740 -0.004 0.000 0.158 136 N C 0.782 176.306 175.510 0.023 0.000 0.802 136 N CA 1.785 54.849 53.050 0.024 0.000 1.056 136 N CB -0.861 37.636 38.487 0.017 0.000 1.314 136 N HN 0.796 nan 8.380 nan 0.000 0.482 137 N N 1.064 119.774 118.700 0.016 0.000 2.831 137 N HA 0.009 4.747 4.740 -0.004 0.000 0.233 137 N C 0.402 175.915 175.510 0.005 0.000 1.031 137 N CA 1.017 54.075 53.050 0.013 0.000 1.198 137 N CB 0.237 38.731 38.487 0.012 0.000 1.595 137 N HN 0.510 nan 8.380 nan 0.000 0.588 138 E N 0.229 120.429 120.200 0.001 0.000 3.624 138 E HA -0.268 4.080 4.350 -0.004 0.000 0.460 138 E C -0.280 176.315 176.600 -0.009 0.000 1.661 138 E CA 2.461 58.859 56.400 -0.005 0.000 1.470 138 E CB -1.528 28.169 29.700 -0.005 0.000 1.347 138 E HN 0.648 nan 8.360 nan 0.000 0.393 139 T N 2.713 117.259 114.554 -0.013 0.000 2.765 139 T HA 0.105 4.453 4.350 -0.004 0.000 0.275 139 T C -2.350 172.337 174.700 -0.022 0.000 1.007 139 T CA -0.669 61.419 62.100 -0.020 0.000 1.175 139 T CB -0.221 68.632 68.868 -0.024 0.000 0.993 139 T HN 0.111 nan 8.240 nan 0.000 0.510 140 P HA 0.075 nan 4.420 nan 0.000 0.263 140 P C 0.860 178.133 177.300 -0.045 0.000 1.168 140 P CA 0.185 63.264 63.100 -0.036 0.000 0.759 140 P CB 0.202 31.874 31.700 -0.048 0.000 0.782 141 G N 2.639 111.415 108.800 -0.041 0.000 2.634 141 G HA2 0.332 4.290 3.960 -0.004 0.000 0.255 141 G HA3 0.332 4.290 3.960 -0.004 0.000 0.255 141 G C -0.063 174.779 174.900 -0.097 0.000 1.205 141 G CA -0.706 44.366 45.100 -0.047 0.000 0.884 141 G HN 0.421 nan 8.290 nan 0.000 0.549 142 I N -0.357 120.145 120.570 -0.113 0.000 2.581 142 I HA 0.364 4.532 4.170 -0.004 0.000 0.288 142 I C 0.562 176.485 176.117 -0.323 0.000 1.047 142 I CA -0.231 60.934 61.300 -0.225 0.000 1.374 142 I CB 1.329 39.208 38.000 -0.202 0.000 1.423 142 I HN 0.309 nan 8.210 nan 0.000 0.549 143 R N 4.374 124.555 120.500 -0.532 0.000 2.532 143 R HA 0.565 4.903 4.340 -0.004 0.000 0.297 143 R C -1.892 173.979 176.300 -0.715 0.000 0.984 143 R CA -0.411 55.393 56.100 -0.492 0.000 0.884 143 R CB 1.068 31.183 30.300 -0.310 0.000 1.182 143 R HN 0.396 nan 8.270 nan 0.000 0.442 144 Y N 0.937 120.875 120.300 -0.603 0.000 2.609 144 Y HA 0.431 4.979 4.550 -0.004 0.000 0.342 144 Y C -0.722 174.898 175.900 -0.467 0.000 1.058 144 Y CA -0.654 57.066 58.100 -0.633 0.000 1.055 144 Y CB 2.452 40.323 38.460 -0.982 0.000 1.292 144 Y HN 0.574 nan 8.280 nan 0.000 0.476 145 Q N 0.161 119.958 119.800 -0.005 0.000 2.391 145 Q HA 0.482 4.819 4.340 -0.004 0.000 0.279 145 Q C -2.210 173.856 176.000 0.110 0.000 1.028 145 Q CA -0.967 54.904 55.803 0.113 0.000 0.836 145 Q CB 1.957 30.727 28.738 0.053 0.000 1.414 145 Q HN 0.655 nan 8.270 nan 0.000 0.397 146 Y N 1.640 122.043 120.300 0.172 0.000 2.326 146 Y HA 0.210 4.758 4.550 -0.004 0.000 0.333 146 Y C 0.614 176.552 175.900 0.063 0.000 1.240 146 Y CA 0.779 58.954 58.100 0.124 0.000 1.365 146 Y CB 1.290 39.827 38.460 0.129 0.000 1.289 146 Y HN 0.829 nan 8.280 nan 0.000 0.548 147 N N -0.413 118.403 118.700 0.193 0.000 2.445 147 N HA 0.093 4.830 4.740 -0.004 0.000 0.204 147 N C -0.426 175.187 175.510 0.171 0.000 1.098 147 N CA 0.089 53.221 53.050 0.137 0.000 0.859 147 N CB 0.555 39.087 38.487 0.074 0.000 1.249 147 N HN 0.340 nan 8.380 nan 0.000 0.462 148 V N -0.372 119.683 119.914 0.234 0.000 3.513 148 V HA 0.404 4.522 4.120 -0.004 0.000 0.297 148 V C 0.262 176.533 176.094 0.296 0.000 1.058 148 V CA -1.084 61.382 62.300 0.277 0.000 1.003 148 V CB 0.543 32.566 31.823 0.334 0.000 1.236 148 V HN -0.009 nan 8.190 nan 0.000 0.436 149 L N 2.616 124.015 121.223 0.293 0.000 2.385 149 L HA 0.380 4.717 4.340 -0.004 0.000 0.281 149 L C -2.211 174.774 176.870 0.192 0.000 1.106 149 L CA -1.443 53.497 54.840 0.167 0.000 0.856 149 L CB 0.635 42.731 42.059 0.063 0.000 1.186 149 L HN 0.527 nan 8.230 nan 0.000 0.453 150 P HA 0.116 nan 4.420 nan 0.000 0.275 150 P C -0.709 176.640 177.300 0.082 0.000 1.227 150 P CA -0.597 62.356 63.100 -0.244 0.000 0.781 150 P CB 0.712 31.898 31.700 -0.857 0.000 0.906 151 Q N 1.092 121.044 119.800 0.254 0.000 2.364 151 Q HA 0.388 4.726 4.340 -0.004 0.000 0.267 151 Q C 1.481 177.630 176.000 0.249 0.000 0.999 151 Q CA 1.880 57.829 55.803 0.244 0.000 0.886 151 Q CB -0.345 28.480 28.738 0.145 0.000 1.243 151 Q HN 0.818 nan 8.270 nan 0.000 0.415 152 G N 1.653 110.565 108.800 0.187 0.000 2.179 152 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.260 152 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.260 152 G C -0.542 174.445 174.900 0.144 0.000 0.977 152 G CA 0.213 45.433 45.100 0.201 0.000 0.641 152 G HN 0.632 nan 8.290 nan 0.000 0.533 153 W N 1.508 122.640 121.300 -0.280 0.000 2.376 153 W HA 0.657 5.314 4.660 -0.004 0.000 0.322 153 W C 1.212 177.540 176.519 -0.319 0.000 1.160 153 W CA -0.679 56.382 57.345 -0.474 0.000 1.218 153 W CB 0.962 29.942 29.460 -0.799 0.000 1.205 153 W HN -0.028 nan 8.180 nan 0.000 0.559 154 K N 2.448 122.230 120.400 -1.030 0.000 2.103 154 K HA -0.116 4.202 4.320 -0.004 0.000 0.207 154 K C 1.617 177.476 176.600 -1.234 0.000 1.048 154 K CA 1.810 57.580 56.287 -0.862 0.000 0.930 154 K CB -0.566 31.589 32.500 -0.575 0.000 0.716 154 K HN 0.772 nan 8.250 nan 0.000 0.444 155 G N -0.353 107.077 108.800 -2.283 0.000 2.813 155 G HA2 -0.068 3.889 3.960 -0.004 0.000 0.209 155 G HA3 -0.068 3.889 3.960 -0.004 0.000 0.209 155 G C 1.219 175.327 174.900 -1.321 0.000 1.150 155 G CA 0.170 43.818 45.100 -2.420 0.000 0.785 155 G HN 0.243 nan 8.290 nan 0.000 0.535 156 S N 1.839 116.994 115.700 -0.909 0.000 2.356 156 S HA -0.073 4.395 4.470 -0.004 0.000 0.223 156 S C -0.065 174.101 174.600 -0.724 0.000 1.032 156 S CA 1.255 59.021 58.200 -0.722 0.000 1.005 156 S CB -0.833 61.828 63.200 -0.898 0.000 0.867 156 S HN 0.297 nan 8.310 nan 0.000 0.449 157 P HA 0.038 nan 4.420 nan 0.000 0.218 157 P C 1.354 178.555 177.300 -0.165 0.000 1.149 157 P CA 1.278 64.231 63.100 -0.245 0.000 0.817 157 P CB -0.092 31.504 31.700 -0.172 0.000 0.785 158 A N -0.142 122.487 122.820 -0.319 0.000 1.840 158 A HA -0.137 4.181 4.320 -0.004 0.000 0.214 158 A C 2.184 179.687 177.584 -0.135 0.000 1.198 158 A CA 1.313 53.215 52.037 -0.226 0.000 0.608 158 A CB -1.511 17.292 19.000 -0.329 0.000 0.839 158 A HN 0.036 nan 8.150 nan 0.000 0.443 159 I N -1.438 119.008 120.570 -0.205 0.000 2.208 159 I HA -0.245 3.922 4.170 -0.004 0.000 0.245 159 I C 2.454 178.559 176.117 -0.021 0.000 1.097 159 I CA 1.793 63.045 61.300 -0.081 0.000 1.363 159 I CB -0.732 37.230 38.000 -0.063 0.000 1.051 159 I HN 0.435 nan 8.210 nan 0.000 0.413 160 F N 1.925 121.782 119.950 -0.154 0.000 2.126 160 F HA -0.278 4.246 4.527 -0.004 0.000 0.299 160 F C 2.767 178.541 175.800 -0.043 0.000 1.096 160 F CA 2.014 59.975 58.000 -0.065 0.000 1.255 160 F CB -0.391 38.603 39.000 -0.008 0.000 0.997 160 F HN 0.057 nan 8.300 nan 0.000 0.479 161 Q N -0.293 119.486 119.800 -0.034 0.000 2.083 161 Q HA -0.186 4.152 4.340 -0.004 0.000 0.198 161 Q C 2.456 178.349 176.000 -0.178 0.000 0.969 161 Q CA 1.753 57.485 55.803 -0.119 0.000 0.838 161 Q CB -0.402 28.340 28.738 0.007 0.000 0.900 161 Q HN 0.483 nan 8.270 nan 0.000 0.436 162 S N -0.036 115.601 115.700 -0.106 0.000 2.353 162 S HA -0.167 4.301 4.470 -0.004 0.000 0.222 162 S C 2.108 176.616 174.600 -0.154 0.000 1.035 162 S CA 1.938 60.086 58.200 -0.087 0.000 1.025 162 S CB -0.386 62.797 63.200 -0.029 0.000 0.902 162 S HN 0.493 nan 8.310 nan 0.000 0.440 163 S N 1.260 116.844 115.700 -0.194 0.000 2.359 163 S HA -0.129 4.338 4.470 -0.004 0.000 0.224 163 S C 1.864 176.271 174.600 -0.320 0.000 1.035 163 S CA 1.798 59.866 58.200 -0.221 0.000 1.018 163 S CB -0.538 62.563 63.200 -0.165 0.000 0.876 163 S HN 0.675 nan 8.310 nan 0.000 0.448 164 M N 1.783 121.093 119.600 -0.484 0.000 2.213 164 M HA -0.072 4.405 4.480 -0.004 0.000 0.263 164 M C 1.857 177.991 176.300 -0.277 0.000 1.062 164 M CA 1.439 56.472 55.300 -0.445 0.000 1.105 164 M CB -1.063 31.168 32.600 -0.615 0.000 1.385 164 M HN 0.139 nan 8.290 nan 0.000 0.417 165 T N 0.418 114.838 114.554 -0.223 0.000 2.595 165 T HA -0.177 4.171 4.350 -0.004 0.000 0.264 165 T C 1.783 176.391 174.700 -0.153 0.000 1.058 165 T CA 1.939 63.950 62.100 -0.147 0.000 1.166 165 T CB -0.246 68.564 68.868 -0.097 0.000 0.863 165 T HN 0.293 nan 8.240 nan 0.000 0.415 166 K N 0.685 120.981 120.400 -0.173 0.000 2.059 166 K HA -0.054 4.264 4.320 -0.004 0.000 0.212 166 K C 2.054 178.488 176.600 -0.276 0.000 1.050 166 K CA 1.383 57.552 56.287 -0.196 0.000 0.927 166 K CB -0.572 31.802 32.500 -0.209 0.000 0.714 166 K HN 0.360 nan 8.250 nan 0.000 0.447 167 I N 0.070 120.426 120.570 -0.357 0.000 2.315 167 I HA -0.259 3.909 4.170 -0.004 0.000 0.248 167 I C 1.910 177.929 176.117 -0.162 0.000 1.117 167 I CA 0.988 62.002 61.300 -0.476 0.000 1.404 167 I CB -0.124 37.585 38.000 -0.485 0.000 1.071 167 I HN 0.121 nan 8.210 nan 0.000 0.419 168 L N 0.274 121.423 121.223 -0.124 0.000 2.217 168 L HA -0.175 4.162 4.340 -0.004 0.000 0.211 168 L C 2.428 179.288 176.870 -0.017 0.000 1.107 168 L CA 0.847 55.656 54.840 -0.052 0.000 0.783 168 L CB -0.480 41.530 42.059 -0.082 0.000 0.919 168 L HN 0.294 nan 8.230 nan 0.000 0.442 169 E N 1.011 121.180 120.200 -0.051 0.000 2.082 169 E HA -0.266 4.082 4.350 -0.004 0.000 0.215 169 E C -0.698 175.892 176.600 -0.016 0.000 1.048 169 E CA 2.544 58.923 56.400 -0.035 0.000 0.869 169 E CB -0.728 28.941 29.700 -0.052 0.000 0.773 169 E HN 0.287 nan 8.360 nan 0.000 0.466 170 P HA -0.134 nan 4.420 nan 0.000 0.221 170 P C 1.331 178.592 177.300 -0.065 0.000 1.150 170 P CA 1.022 64.110 63.100 -0.020 0.000 0.800 170 P CB -0.200 31.522 31.700 0.037 0.000 0.787 171 F N 1.644 121.417 119.950 -0.294 0.000 2.325 171 F HA 0.030 4.553 4.527 -0.005 0.000 0.299 171 F C 2.322 178.027 175.800 -0.158 0.000 1.090 171 F CA 0.733 58.545 58.000 -0.313 0.000 1.392 171 F CB -0.338 38.383 39.000 -0.465 0.000 1.053 171 F HN -0.294 nan 8.300 nan 0.000 0.521 172 R N 0.260 120.841 120.500 0.136 0.000 2.070 172 R HA -0.157 4.180 4.340 -0.004 0.000 0.233 172 R C 2.153 178.410 176.300 -0.072 0.000 1.137 172 R CA 1.541 57.675 56.100 0.057 0.000 0.945 172 R CB -0.530 29.795 30.300 0.041 0.000 0.845 172 R HN 0.067 nan 8.270 nan 0.000 0.430 173 K N 1.275 121.632 120.400 -0.070 0.000 2.015 173 K HA -0.193 4.125 4.320 -0.004 0.000 0.216 173 K C 1.993 178.521 176.600 -0.120 0.000 1.052 173 K CA 1.838 58.078 56.287 -0.078 0.000 0.937 173 K CB -0.270 32.197 32.500 -0.055 0.000 0.719 173 K HN 0.248 nan 8.250 nan 0.000 0.446 174 Q N 0.496 120.187 119.800 -0.182 0.000 2.373 174 Q HA -0.008 4.329 4.340 -0.004 0.000 0.206 174 Q C -0.833 174.997 176.000 -0.283 0.000 0.942 174 Q CA 0.577 56.258 55.803 -0.203 0.000 0.953 174 Q CB -0.108 28.525 28.738 -0.175 0.000 1.022 174 Q HN 0.156 nan 8.270 nan 0.000 0.502 175 N N 1.849 120.366 118.700 -0.305 0.000 2.752 175 N HA 0.190 4.927 4.740 -0.004 0.000 0.260 175 N C -2.372 173.070 175.510 -0.113 0.000 1.562 175 N CA -1.015 51.886 53.050 -0.249 0.000 0.788 175 N CB 1.654 39.904 38.487 -0.394 0.000 1.192 175 N HN 0.048 nan 8.380 nan 0.000 0.503 176 P HA -0.045 nan 4.420 nan 0.000 0.221 176 P C -0.301 176.985 177.300 -0.023 0.000 1.150 176 P CA 1.050 64.123 63.100 -0.044 0.000 0.800 176 P CB 0.394 32.069 31.700 -0.041 0.000 0.787 177 D N 0.318 120.705 120.400 -0.021 0.000 2.676 177 D HA 0.247 4.884 4.640 -0.004 0.000 0.239 177 D C 0.319 176.631 176.300 0.020 0.000 1.213 177 D CA 0.233 54.232 54.000 -0.003 0.000 0.835 177 D CB -0.323 40.474 40.800 -0.005 0.000 1.009 177 D HN 0.291 nan 8.370 nan 0.000 0.479 178 I N 0.437 121.028 120.570 0.036 0.000 2.533 178 I HA 0.136 4.303 4.170 -0.004 0.000 0.290 178 I C -0.392 175.767 176.117 0.070 0.000 1.056 178 I CA -1.242 60.107 61.300 0.082 0.000 1.057 178 I CB 2.790 40.876 38.000 0.143 0.000 1.240 178 I HN -0.225 nan 8.210 nan 0.000 0.423 179 V N 6.812 126.765 119.914 0.065 0.000 2.427 179 V HA 0.632 4.749 4.120 -0.004 0.000 0.286 179 V C -0.516 175.598 176.094 0.032 0.000 1.034 179 V CA -0.118 62.187 62.300 0.008 0.000 0.893 179 V CB 1.323 33.130 31.823 -0.028 0.000 0.982 179 V HN 0.567 nan 8.190 nan 0.000 0.452 180 I N 6.799 127.348 120.570 -0.035 0.000 2.437 180 I HA 0.359 4.527 4.170 -0.004 0.000 0.279 180 I C -0.998 175.071 176.117 -0.080 0.000 1.028 180 I CA -0.489 60.800 61.300 -0.019 0.000 1.142 180 I CB 1.141 39.125 38.000 -0.027 0.000 1.266 180 I HN 0.615 nan 8.210 nan 0.000 0.461 181 Y N 4.793 125.080 120.300 -0.022 0.000 2.465 181 Y HA 0.134 4.681 4.550 -0.005 0.000 0.331 181 Y C 0.625 176.436 175.900 -0.149 0.000 1.102 181 Y CA 0.195 58.276 58.100 -0.032 0.000 1.358 181 Y CB 0.592 39.099 38.460 0.077 0.000 1.213 181 Y HN 0.471 nan 8.280 nan 0.000 0.525 182 Q N 3.883 123.711 119.800 0.048 0.000 2.430 182 Q HA 0.182 4.519 4.340 -0.004 0.000 0.245 182 Q C -1.539 174.541 176.000 0.133 0.000 1.021 182 Q CA -0.534 55.272 55.803 0.005 0.000 0.867 182 Q CB 0.829 29.565 28.738 -0.004 0.000 1.210 182 Q HN 0.603 nan 8.270 nan 0.000 0.487 183 Y N 4.447 124.710 120.300 -0.061 0.000 2.388 183 Y HA 0.292 4.839 4.550 -0.004 0.000 0.328 183 Y C 0.311 176.277 175.900 0.109 0.000 0.963 183 Y CA -0.394 57.774 58.100 0.113 0.000 1.240 183 Y CB 0.292 38.951 38.460 0.332 0.000 1.118 183 Y HN 0.832 nan 8.280 nan 0.000 0.484 184 M N 1.488 120.912 119.600 -0.294 0.000 7.319 184 M HA -0.384 4.093 4.480 -0.004 0.000 0.293 184 M C 0.328 176.649 176.300 0.036 0.000 0.480 184 M CA 2.359 57.511 55.300 -0.248 0.000 1.311 184 M CB -0.830 31.465 32.600 -0.508 0.000 0.421 184 M HN 0.742 nan 8.290 nan 0.000 0.551 185 D N 0.141 120.500 120.400 -0.068 0.000 2.388 185 D HA 0.252 4.890 4.640 -0.004 0.000 0.221 185 D C -0.583 175.742 176.300 0.043 0.000 1.133 185 D CA 0.094 54.095 54.000 0.001 0.000 0.831 185 D CB -0.155 40.429 40.800 -0.360 0.000 0.962 185 D HN 0.262 nan 8.370 nan 0.000 0.502 186 D N 0.384 120.789 120.400 0.008 0.000 2.228 186 D HA 0.467 5.104 4.640 -0.004 0.000 0.247 186 D C -0.009 176.117 176.300 -0.291 0.000 0.995 186 D CA -0.433 53.506 54.000 -0.102 0.000 0.903 186 D CB 2.091 42.849 40.800 -0.071 0.000 1.205 186 D HN 0.042 nan 8.370 nan 0.000 0.459 187 L N 1.255 122.279 121.223 -0.332 0.000 2.362 187 L HA 0.460 4.798 4.340 -0.004 0.000 0.271 187 L C -0.987 175.631 176.870 -0.420 0.000 1.002 187 L CA -0.970 53.656 54.840 -0.357 0.000 0.818 187 L CB 1.291 43.254 42.059 -0.160 0.000 1.298 187 L HN 0.277 nan 8.230 nan 0.000 0.420 188 Y N 1.601 121.904 120.300 0.006 0.000 2.341 188 Y HA 0.637 5.184 4.550 -0.004 0.000 0.338 188 Y C -0.349 175.573 175.900 0.038 0.000 0.965 188 Y CA -1.278 56.790 58.100 -0.053 0.000 1.108 188 Y CB 2.119 40.479 38.460 -0.167 0.000 1.180 188 Y HN 0.119 nan 8.280 nan 0.000 0.458 189 V N 2.705 122.721 119.914 0.171 0.000 2.444 189 V HA 0.819 4.936 4.120 -0.004 0.000 0.294 189 V C 0.050 176.278 176.094 0.223 0.000 1.022 189 V CA -0.658 61.738 62.300 0.160 0.000 0.850 189 V CB 1.516 33.396 31.823 0.095 0.000 0.992 189 V HN 0.960 nan 8.190 nan 0.000 0.426 190 G N 2.610 111.532 108.800 0.202 0.000 2.571 190 G HA2 0.816 4.774 3.960 -0.004 0.000 0.304 190 G HA3 0.816 4.774 3.960 -0.004 0.000 0.304 190 G C -0.697 174.281 174.900 0.131 0.000 1.314 190 G CA -0.209 44.989 45.100 0.164 0.000 0.975 190 G HN 0.984 nan 8.290 nan 0.000 0.485 191 S N -0.553 115.177 115.700 0.050 0.000 2.671 191 S HA 0.528 4.996 4.470 -0.004 0.000 0.277 191 S C -1.079 173.489 174.600 -0.053 0.000 1.165 191 S CA -0.812 57.408 58.200 0.035 0.000 0.822 191 S CB 2.347 65.625 63.200 0.130 0.000 1.150 191 S HN 0.307 nan 8.310 nan 0.000 0.479 192 D N 0.904 121.290 120.400 -0.023 0.000 2.587 192 D HA 0.367 5.004 4.640 -0.004 0.000 0.233 192 D C -0.348 175.932 176.300 -0.033 0.000 1.213 192 D CA 0.154 54.132 54.000 -0.037 0.000 0.827 192 D CB -0.160 40.628 40.800 -0.020 0.000 1.006 192 D HN 0.403 nan 8.370 nan 0.000 0.490 193 L N 0.103 121.303 121.223 -0.039 0.000 2.322 193 L HA 0.408 4.746 4.340 -0.004 0.000 0.269 193 L C 0.377 177.237 176.870 -0.016 0.000 1.012 193 L CA -1.232 53.605 54.840 -0.004 0.000 0.815 193 L CB 1.131 43.221 42.059 0.050 0.000 1.295 193 L HN -0.296 nan 8.230 nan 0.000 0.438 194 E N 0.528 120.735 120.200 0.012 0.000 2.373 194 E HA 0.145 4.492 4.350 -0.004 0.000 0.267 194 E C 0.930 177.561 176.600 0.053 0.000 1.032 194 E CA -0.126 56.285 56.400 0.017 0.000 0.889 194 E CB 0.738 30.450 29.700 0.019 0.000 0.984 194 E HN 0.466 nan 8.360 nan 0.000 0.425 195 I N 2.142 122.744 120.570 0.053 0.000 2.267 195 I HA -0.436 3.732 4.170 -0.004 0.000 0.239 195 I C 1.975 178.169 176.117 0.128 0.000 0.984 195 I CA 2.272 63.634 61.300 0.104 0.000 1.272 195 I CB -0.559 37.486 38.000 0.075 0.000 0.976 195 I HN 0.846 nan 8.210 nan 0.000 0.407 196 G N 0.415 109.263 108.800 0.081 0.000 2.907 196 G HA2 -0.412 3.546 3.960 -0.004 0.000 0.235 196 G HA3 -0.412 3.546 3.960 -0.004 0.000 0.235 196 G C 1.128 176.077 174.900 0.082 0.000 1.198 196 G CA 1.391 46.532 45.100 0.068 0.000 0.766 196 G HN 0.649 nan 8.290 nan 0.000 0.763 197 Q N 0.214 120.063 119.800 0.082 0.000 2.488 197 Q HA -0.047 4.290 4.340 -0.004 0.000 0.211 197 Q C 1.919 177.992 176.000 0.123 0.000 0.967 197 Q CA 1.335 57.187 55.803 0.081 0.000 0.926 197 Q CB -0.503 28.272 28.738 0.063 0.000 0.992 197 Q HN 0.878 nan 8.270 nan 0.000 0.506 198 H N 2.195 121.290 119.070 0.042 0.000 2.267 198 H HA 0.007 4.563 4.556 -0.000 0.000 0.302 198 H C 1.752 177.116 175.328 0.061 0.000 1.056 198 H CA 1.577 57.657 56.048 0.053 0.000 1.269 198 H CB 0.204 29.996 29.762 0.050 0.000 1.385 198 H HN 0.220 nan 8.280 nan 0.000 0.501 199 R N -0.313 120.196 120.500 0.015 0.000 2.204 199 R HA -0.137 4.200 4.340 -0.004 0.000 0.253 199 R C 2.217 178.504 176.300 -0.021 0.000 1.172 199 R CA 1.787 57.866 56.100 -0.034 0.000 0.994 199 R CB -0.253 30.067 30.300 0.034 0.000 0.874 199 R HN 0.403 nan 8.270 nan 0.000 0.462 200 T N 0.473 115.034 114.554 0.012 0.000 2.781 200 T HA -0.041 4.307 4.350 -0.004 0.000 0.252 200 T C 1.633 176.357 174.700 0.041 0.000 1.039 200 T CA 0.779 62.897 62.100 0.030 0.000 1.147 200 T CB -0.060 68.832 68.868 0.042 0.000 0.865 200 T HN 0.027 nan 8.240 nan 0.000 0.423 201 K N 1.005 121.434 120.400 0.049 0.000 2.089 201 K HA -0.053 4.265 4.320 -0.004 0.000 0.210 201 K C 1.924 178.586 176.600 0.104 0.000 1.048 201 K CA 1.157 57.502 56.287 0.096 0.000 0.926 201 K CB -0.720 31.846 32.500 0.110 0.000 0.714 201 K HN 0.182 nan 8.250 nan 0.000 0.448 202 I N 0.910 121.464 120.570 -0.028 0.000 2.226 202 I HA -0.222 3.945 4.170 -0.004 0.000 0.245 202 I C 2.077 178.188 176.117 -0.010 0.000 1.100 202 I CA 1.300 62.562 61.300 -0.063 0.000 1.374 202 I CB -0.221 37.668 38.000 -0.186 0.000 1.057 202 I HN 0.180 nan 8.210 nan 0.000 0.413 203 E N 0.247 120.452 120.200 0.008 0.000 2.085 203 E HA -0.298 4.050 4.350 -0.004 0.000 0.194 203 E C 2.082 178.725 176.600 0.073 0.000 0.994 203 E CA 1.535 57.955 56.400 0.034 0.000 0.801 203 E CB -0.359 29.361 29.700 0.034 0.000 0.743 203 E HN 0.665 nan 8.360 nan 0.000 0.453 204 E N 0.371 120.640 120.200 0.115 0.000 2.150 204 E HA -0.136 4.211 4.350 -0.004 0.000 0.193 204 E C 2.269 179.028 176.600 0.266 0.000 0.985 204 E CA 0.467 56.980 56.400 0.188 0.000 0.814 204 E CB -0.126 29.692 29.700 0.196 0.000 0.752 204 E HN 0.206 nan 8.360 nan 0.000 0.466 205 L N 0.639 121.969 121.223 0.179 0.000 2.005 205 L HA -0.123 4.215 4.340 -0.004 0.000 0.207 205 L C 2.766 179.616 176.870 -0.033 0.000 1.072 205 L CA 1.312 56.074 54.840 -0.130 0.000 0.744 205 L CB -0.282 41.553 42.059 -0.373 0.000 0.895 205 L HN 0.182 nan 8.230 nan 0.000 0.433 206 R N -0.552 119.943 120.500 -0.007 0.000 2.113 206 R HA -0.286 4.051 4.340 -0.004 0.000 0.244 206 R C 2.197 178.526 176.300 0.049 0.000 1.142 206 R CA 1.984 58.092 56.100 0.013 0.000 0.953 206 R CB -0.441 29.871 30.300 0.019 0.000 0.860 206 R HN 0.359 nan 8.270 nan 0.000 0.438 207 Q N 0.333 120.180 119.800 0.079 0.000 2.050 207 Q HA -0.224 4.113 4.340 -0.004 0.000 0.202 207 Q C 1.896 177.972 176.000 0.127 0.000 0.980 207 Q CA 2.159 58.018 55.803 0.093 0.000 0.840 207 Q CB -0.448 28.350 28.738 0.101 0.000 0.898 207 Q HN 0.529 nan 8.270 nan 0.000 0.424 208 H N -0.583 118.554 119.070 0.110 0.000 2.387 208 H HA -0.049 4.504 4.556 -0.004 0.000 0.299 208 H C 1.699 177.165 175.328 0.231 0.000 1.090 208 H CA 1.871 58.032 56.048 0.188 0.000 1.332 208 H CB -0.147 29.759 29.762 0.239 0.000 1.386 208 H HN 0.307 nan 8.280 nan 0.000 0.516 209 L N -0.222 121.039 121.223 0.064 0.000 2.017 209 L HA -0.178 4.160 4.340 -0.004 0.000 0.208 209 L C 2.684 179.594 176.870 0.067 0.000 1.073 209 L CA 1.281 56.144 54.840 0.038 0.000 0.745 209 L CB -0.545 41.530 42.059 0.025 0.000 0.894 209 L HN 0.342 nan 8.230 nan 0.000 0.432 210 L N -0.231 121.017 121.223 0.041 0.000 2.046 210 L HA -0.205 4.133 4.340 -0.004 0.000 0.208 210 L C 2.868 179.721 176.870 -0.028 0.000 1.077 210 L CA 1.017 55.872 54.840 0.025 0.000 0.747 210 L CB -0.397 41.673 42.059 0.020 0.000 0.896 210 L HN 0.319 nan 8.230 nan 0.000 0.432 211 R N -0.202 120.244 120.500 -0.090 0.000 2.276 211 R HA -0.229 4.109 4.340 -0.004 0.000 0.243 211 R C 0.523 176.545 176.300 -0.464 0.000 1.161 211 R CA 1.422 57.352 56.100 -0.284 0.000 1.007 211 R CB -0.468 29.628 30.300 -0.340 0.000 0.867 211 R HN 0.486 nan 8.270 nan 0.000 0.472 212 W N -0.616 120.607 121.300 -0.129 0.000 2.693 212 W HA 0.314 4.971 4.660 -0.005 0.000 0.415 212 W C 0.953 177.444 176.519 -0.047 0.000 0.932 212 W CA 0.141 57.422 57.345 -0.107 0.000 2.200 212 W CB 0.438 29.792 29.460 -0.177 0.000 1.188 212 W HN 0.247 nan 8.180 nan 0.000 0.665 213 G N 1.148 110.016 108.800 0.113 0.000 2.153 213 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.252 213 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.252 213 G C -0.345 174.629 174.900 0.123 0.000 0.994 213 G CA 0.067 45.230 45.100 0.105 0.000 0.698 213 G HN 0.234 nan 8.290 nan 0.000 0.521 214 L N 1.064 122.357 121.223 0.118 0.000 2.349 214 L HA 0.667 5.004 4.340 -0.004 0.000 0.278 214 L C 0.580 177.497 176.870 0.079 0.000 0.996 214 L CA -0.408 54.499 54.840 0.112 0.000 0.825 214 L CB 2.148 44.277 42.059 0.118 0.000 1.243 214 L HN 0.274 nan 8.230 nan 0.000 0.412 215 T N 0.077 114.675 114.554 0.073 0.000 2.902 215 T HA 0.816 5.163 4.350 -0.004 0.000 0.283 215 T C -0.112 174.615 174.700 0.046 0.000 1.009 215 T CA -0.317 61.815 62.100 0.053 0.000 1.051 215 T CB 1.649 70.545 68.868 0.047 0.000 0.999 215 T HN 0.725 nan 8.240 nan 0.000 0.474 216 T N 0.933 115.511 114.554 0.040 0.000 2.868 216 T HA 0.679 5.027 4.350 -0.004 0.000 0.306 216 T C -3.136 171.593 174.700 0.049 0.000 1.224 216 T CA -1.526 60.596 62.100 0.037 0.000 1.012 216 T CB 1.235 70.120 68.868 0.028 0.000 1.221 216 T HN 0.621 nan 8.240 nan 0.000 0.499 217 P HA 0.266 nan 4.420 nan 0.000 0.269 217 P C -0.725 176.643 177.300 0.113 0.000 1.215 217 P CA -0.080 63.084 63.100 0.107 0.000 0.780 217 P CB 0.335 32.111 31.700 0.125 0.000 0.898 218 D N 0.440 120.933 120.400 0.154 0.000 2.411 218 D HA 0.218 4.856 4.640 -0.004 0.000 0.251 218 D C 0.192 176.525 176.300 0.056 0.000 1.201 218 D CA -0.675 53.377 54.000 0.087 0.000 0.996 218 D CB 0.250 41.095 40.800 0.074 0.000 1.101 218 D HN 0.145 nan 8.370 nan 0.000 0.504 219 K N -0.122 120.289 120.400 0.019 0.000 2.559 219 K HA -0.106 4.212 4.320 -0.004 0.000 0.279 219 K C 0.973 177.539 176.600 -0.058 0.000 0.967 219 K CA 1.055 57.344 56.287 0.004 0.000 1.000 219 K CB 0.284 32.785 32.500 0.002 0.000 0.890 219 K HN 0.800 nan 8.250 nan 0.000 0.501 220 K N 0.745 121.114 120.400 -0.051 0.000 3.154 220 K HA -0.340 3.978 4.320 -0.004 0.000 0.381 220 K C 0.552 177.078 176.600 -0.124 0.000 0.570 220 K CA 1.844 58.054 56.287 -0.129 0.000 1.679 220 K CB -1.553 30.798 32.500 -0.247 0.000 1.050 220 K HN 0.854 nan 8.250 nan 0.000 0.446 221 H N 2.318 121.413 119.070 0.041 0.000 2.520 221 H HA 0.129 4.683 4.556 -0.003 0.000 0.279 221 H C 0.706 176.065 175.328 0.052 0.000 0.990 221 H CA 0.421 56.494 56.048 0.042 0.000 1.288 221 H CB 0.139 29.921 29.762 0.033 0.000 1.446 221 H HN 0.508 nan 8.280 nan 0.000 0.538 222 Q N 2.543 122.436 119.800 0.155 0.000 2.392 222 Q HA 0.093 4.431 4.340 -0.004 0.000 0.262 222 Q C -0.480 175.609 176.000 0.147 0.000 1.003 222 Q CA -0.003 55.876 55.803 0.126 0.000 0.888 222 Q CB 1.044 29.842 28.738 0.100 0.000 1.260 222 Q HN 0.259 nan 8.270 nan 0.000 0.435 223 K N 1.807 122.310 120.400 0.171 0.000 2.168 223 K HA 0.234 4.551 4.320 -0.004 0.000 0.258 223 K C -0.471 176.341 176.600 0.353 0.000 1.010 223 K CA -0.404 56.026 56.287 0.240 0.000 0.929 223 K CB 0.667 33.322 32.500 0.258 0.000 0.998 223 K HN 0.570 nan 8.250 nan 0.000 0.479 224 E N 1.858 122.210 120.200 0.253 0.000 2.214 224 E HA 0.228 4.576 4.350 -0.004 0.000 0.274 224 E C -2.307 174.221 176.600 -0.119 0.000 0.977 224 E CA -2.254 54.216 56.400 0.117 0.000 0.827 224 E CB 1.256 30.977 29.700 0.036 0.000 1.130 224 E HN 0.341 nan 8.360 nan 0.000 0.394 225 P HA 0.059 nan 4.420 nan 0.000 0.269 225 P C -2.463 174.566 177.300 -0.452 0.000 1.209 225 P CA -1.106 61.429 63.100 -0.942 0.000 0.776 225 P CB -0.270 30.983 31.700 -0.746 0.000 0.876 226 P HA 0.168 nan 4.420 nan 0.000 0.275 226 P C -0.616 176.489 177.300 -0.325 0.000 1.276 226 P CA -0.106 62.649 63.100 -0.575 0.000 0.782 226 P CB -0.130 31.162 31.700 -0.679 0.000 0.851 227 F N 3.240 123.157 119.950 -0.054 0.000 2.533 227 F HA 0.072 4.597 4.527 -0.003 0.000 0.378 227 F C 0.930 176.777 175.800 0.078 0.000 1.070 227 F CA -0.262 57.742 58.000 0.006 0.000 1.172 227 F CB -0.196 38.780 39.000 -0.040 0.000 1.085 227 F HN 0.134 nan 8.300 nan 0.000 0.552 228 L N 4.813 126.208 121.223 0.286 0.000 2.282 228 L HA 0.203 4.541 4.340 -0.004 0.000 0.287 228 L C -0.830 176.227 176.870 0.310 0.000 1.075 228 L CA -0.442 54.546 54.840 0.247 0.000 0.839 228 L CB 0.027 42.179 42.059 0.155 0.000 1.219 228 L HN 0.694 nan 8.230 nan 0.000 0.434 229 W N 6.405 127.787 121.300 0.136 0.000 2.619 229 W HA 0.484 5.143 4.660 -0.002 0.000 0.327 229 W C 0.094 176.686 176.519 0.123 0.000 1.027 229 W CA -1.032 56.362 57.345 0.082 0.000 1.233 229 W CB 1.176 30.625 29.460 -0.019 0.000 1.370 229 W HN 0.389 nan 8.180 nan 0.000 0.453 230 M N 5.690 124.983 119.600 -0.511 0.000 2.461 230 M HA -0.171 4.307 4.480 -0.004 0.000 0.203 230 M C 1.085 177.132 176.300 -0.422 0.000 0.428 230 M CA 1.812 56.675 55.300 -0.728 0.000 0.509 230 M CB -1.490 30.103 32.600 -1.679 0.000 1.851 230 M HN 1.447 nan 8.290 nan 0.000 0.834 231 G N -2.761 105.877 108.800 -0.269 0.000 2.213 231 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.236 231 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.236 231 G C -0.148 174.784 174.900 0.053 0.000 0.991 231 G CA 0.137 45.088 45.100 -0.249 0.000 0.629 231 G HN 0.600 nan 8.290 nan 0.000 0.517 232 Y N 0.327 120.832 120.300 0.340 0.000 2.534 232 Y HA 0.733 5.281 4.550 -0.003 0.000 0.329 232 Y C 0.542 176.647 175.900 0.341 0.000 1.154 232 Y CA -1.043 57.297 58.100 0.400 0.000 1.192 232 Y CB 1.248 39.941 38.460 0.388 0.000 1.275 232 Y HN 0.135 nan 8.280 nan 0.000 0.491 233 E N 1.439 121.971 120.200 0.553 0.000 2.171 233 E HA 0.490 4.837 4.350 -0.004 0.000 0.271 233 E C -1.556 175.306 176.600 0.437 0.000 0.916 233 E CA -0.456 56.182 56.400 0.398 0.000 0.774 233 E CB 0.818 30.752 29.700 0.390 0.000 1.128 233 E HN 0.534 nan 8.360 nan 0.000 0.403 234 L N 5.359 126.746 121.223 0.274 0.000 2.495 234 L HA 0.313 4.650 4.340 -0.004 0.000 0.248 234 L C -0.716 176.233 176.870 0.132 0.000 1.229 234 L CA -0.611 54.420 54.840 0.318 0.000 0.942 234 L CB -0.009 42.227 42.059 0.296 0.000 1.242 234 L HN 0.626 nan 8.230 nan 0.000 0.484 235 H N 1.381 120.526 119.070 0.124 0.000 2.730 235 H HA 0.113 4.666 4.556 -0.006 0.000 0.376 235 H C -1.419 173.988 175.328 0.131 0.000 1.299 235 H CA -1.510 54.556 56.048 0.030 0.000 1.447 235 H CB 0.035 29.794 29.762 -0.005 0.000 1.493 235 H HN 0.195 nan 8.280 nan 0.000 0.619 236 P HA -0.078 nan 4.420 nan 0.000 0.226 236 P C 0.201 177.660 177.300 0.266 0.000 1.153 236 P CA 1.370 64.556 63.100 0.143 0.000 0.777 236 P CB 0.373 32.100 31.700 0.045 0.000 0.794 237 D N -1.918 118.649 120.400 0.278 0.000 2.556 237 D HA 0.063 4.701 4.640 -0.004 0.000 0.237 237 D C 0.330 176.666 176.300 0.060 0.000 1.296 237 D CA -0.029 54.110 54.000 0.231 0.000 0.807 237 D CB 0.461 41.302 40.800 0.068 0.000 1.084 237 D HN 0.233 nan 8.370 nan 0.000 0.510 238 K N -0.964 119.417 120.400 -0.032 0.000 2.556 238 K HA 0.567 4.885 4.320 -0.004 0.000 0.289 238 K C -1.292 175.178 176.600 -0.217 0.000 1.040 238 K CA -1.075 55.006 56.287 -0.343 0.000 0.894 238 K CB 1.500 33.715 32.500 -0.475 0.000 1.547 238 K HN 0.095 nan 8.250 nan 0.000 0.417 239 W N -0.504 120.620 121.300 -0.293 0.000 3.025 239 W HA 0.721 5.377 4.660 -0.007 0.000 0.343 239 W C -1.717 174.817 176.519 0.025 0.000 1.246 239 W CA -0.814 56.494 57.345 -0.062 0.000 1.178 239 W CB 1.258 30.649 29.460 -0.116 0.000 1.463 239 W HN 0.867 nan 8.180 nan 0.000 0.578 240 T N 0.002 114.773 114.554 0.362 0.000 2.686 240 T HA 0.415 4.763 4.350 -0.004 0.000 0.308 240 T C -1.171 173.858 174.700 0.548 0.000 1.667 240 T CA -0.117 62.064 62.100 0.135 0.000 0.987 240 T CB 0.883 69.746 68.868 -0.010 0.000 1.652 240 T HN 1.050 nan 8.240 nan 0.000 0.496 241 V N 1.016 121.189 119.914 0.432 0.000 2.904 241 V HA 0.668 4.785 4.120 -0.004 0.000 0.305 241 V C 0.396 176.718 176.094 0.379 0.000 1.067 241 V CA -0.582 62.002 62.300 0.473 0.000 1.044 241 V CB 0.835 32.875 31.823 0.361 0.000 1.050 241 V HN 0.983 nan 8.190 nan 0.000 0.475 242 Q N 1.777 121.784 119.800 0.344 0.000 2.407 242 Q HA 0.340 4.678 4.340 -0.004 0.000 0.214 242 Q C -2.322 173.794 176.000 0.193 0.000 1.043 242 Q CA -1.551 54.393 55.803 0.234 0.000 0.983 242 Q CB -0.085 28.749 28.738 0.160 0.000 1.211 242 Q HN 0.618 nan 8.270 nan 0.000 0.564 243 P HA -0.057 nan 4.420 nan 0.000 0.258 243 P C -1.014 176.337 177.300 0.085 0.000 1.187 243 P CA 0.857 64.021 63.100 0.107 0.000 0.767 243 P CB 0.172 31.918 31.700 0.076 0.000 0.770 244 I N 3.796 124.411 120.570 0.076 0.000 2.353 244 I HA 0.321 4.488 4.170 -0.004 0.000 0.293 244 I C 0.017 176.141 176.117 0.011 0.000 0.992 244 I CA -0.443 60.882 61.300 0.042 0.000 1.268 244 I CB 1.561 39.577 38.000 0.027 0.000 1.387 244 I HN 0.054 nan 8.210 nan 0.000 0.478 245 V N 8.226 128.149 119.914 0.014 0.000 2.524 245 V HA 0.441 4.558 4.120 -0.004 0.000 0.297 245 V C -0.674 175.436 176.094 0.025 0.000 1.035 245 V CA -0.491 61.816 62.300 0.012 0.000 0.867 245 V CB 1.779 33.610 31.823 0.012 0.000 1.004 245 V HN 0.461 nan 8.190 nan 0.000 0.426 246 L N 9.301 130.546 121.223 0.036 0.000 2.255 246 L HA 0.488 4.826 4.340 -0.004 0.000 0.289 246 L C -1.844 175.097 176.870 0.119 0.000 1.046 246 L CA -1.701 53.190 54.840 0.085 0.000 0.816 246 L CB 1.075 43.179 42.059 0.074 0.000 1.197 246 L HN 0.476 nan 8.230 nan 0.000 0.427 247 P HA -0.069 nan 4.420 nan 0.000 0.263 247 P C -0.759 176.573 177.300 0.053 0.000 1.168 247 P CA 0.346 63.461 63.100 0.025 0.000 0.759 247 P CB 0.461 32.107 31.700 -0.091 0.000 0.782 248 E N 3.266 123.444 120.200 -0.037 0.000 2.073 248 E HA 0.281 4.629 4.350 -0.004 0.000 0.269 248 E C 0.166 176.675 176.600 -0.153 0.000 0.917 248 E CA -0.727 55.674 56.400 0.001 0.000 0.757 248 E CB 1.300 31.011 29.700 0.018 0.000 1.111 248 E HN 0.467 nan 8.360 nan 0.000 0.410 249 K N 1.577 121.812 120.400 -0.276 0.000 2.477 249 K HA 0.352 4.669 4.320 -0.004 0.000 0.255 249 K C -0.571 175.876 176.600 -0.255 0.000 0.952 249 K CA -0.719 55.323 56.287 -0.409 0.000 0.826 249 K CB 1.710 33.788 32.500 -0.704 0.000 1.331 249 K HN -0.098 nan 8.250 nan 0.000 0.437 250 D N 0.551 120.849 120.400 -0.171 0.000 2.144 250 D HA -0.027 4.611 4.640 -0.004 0.000 0.200 250 D C -0.286 175.998 176.300 -0.028 0.000 0.978 250 D CA 1.161 55.127 54.000 -0.056 0.000 0.833 250 D CB 0.163 40.935 40.800 -0.046 0.000 0.961 250 D HN 0.483 nan 8.370 nan 0.000 0.470 251 S N -0.412 115.207 115.700 -0.135 0.000 2.733 251 S HA 0.331 4.799 4.470 -0.004 0.000 0.294 251 S C -1.239 173.290 174.600 -0.118 0.000 1.149 251 S CA -0.813 57.369 58.200 -0.030 0.000 1.034 251 S CB 1.031 64.225 63.200 -0.010 0.000 1.015 251 S HN 0.100 nan 8.310 nan 0.000 0.486 252 W N 2.851 124.144 121.300 -0.011 0.000 2.351 252 W HA 0.460 5.118 4.660 -0.004 0.000 0.311 252 W C 1.074 177.586 176.519 -0.011 0.000 1.168 252 W CA -0.371 56.967 57.345 -0.012 0.000 1.200 252 W CB 0.911 30.363 29.460 -0.012 0.000 1.221 252 W HN 0.629 nan 8.180 nan 0.000 0.519 253 T N -1.302 113.346 114.554 0.156 0.000 2.902 253 T HA 0.257 4.605 4.350 -0.004 0.000 0.280 253 T C 0.934 175.712 174.700 0.129 0.000 0.992 253 T CA -0.831 61.330 62.100 0.101 0.000 1.015 253 T CB 1.172 70.061 68.868 0.036 0.000 1.044 253 T HN 0.223 nan 8.240 nan 0.000 0.520 254 V N 1.509 121.472 119.914 0.082 0.000 2.282 254 V HA -0.210 3.907 4.120 -0.004 0.000 0.249 254 V C 2.835 178.970 176.094 0.068 0.000 1.057 254 V CA 2.376 64.716 62.300 0.067 0.000 1.032 254 V CB -1.491 30.356 31.823 0.040 0.000 0.645 254 V HN 0.982 nan 8.190 nan 0.000 0.447 255 N N 0.623 119.355 118.700 0.053 0.000 2.060 255 N HA -0.227 4.511 4.740 -0.004 0.000 0.195 255 N C 1.505 177.061 175.510 0.076 0.000 1.028 255 N CA 1.984 55.061 53.050 0.045 0.000 0.861 255 N CB -0.319 38.182 38.487 0.022 0.000 1.029 255 N HN 0.500 nan 8.380 nan 0.000 0.428 256 D N -0.383 120.087 120.400 0.117 0.000 2.178 256 D HA -0.086 4.552 4.640 -0.004 0.000 0.201 256 D C 1.931 178.433 176.300 0.336 0.000 0.980 256 D CA 0.805 54.932 54.000 0.213 0.000 0.842 256 D CB -0.077 40.852 40.800 0.216 0.000 0.948 256 D HN 0.450 nan 8.370 nan 0.000 0.472 257 I N 0.557 121.274 120.570 0.244 0.000 2.333 257 I HA -0.199 3.968 4.170 -0.004 0.000 0.246 257 I C 2.443 178.602 176.117 0.069 0.000 1.106 257 I CA 0.653 62.028 61.300 0.125 0.000 1.411 257 I CB -0.118 37.911 38.000 0.048 0.000 1.082 257 I HN -0.131 nan 8.210 nan 0.000 0.420 258 Q N 0.940 120.777 119.800 0.062 0.000 2.096 258 Q HA -0.261 4.077 4.340 -0.004 0.000 0.204 258 Q C 2.169 178.192 176.000 0.038 0.000 0.982 258 Q CA 1.749 57.574 55.803 0.037 0.000 0.850 258 Q CB -0.103 28.652 28.738 0.027 0.000 0.901 258 Q HN 0.390 nan 8.270 nan 0.000 0.422 259 K N 0.402 120.835 120.400 0.054 0.000 2.063 259 K HA -0.130 4.188 4.320 -0.004 0.000 0.208 259 K C 2.018 178.652 176.600 0.056 0.000 1.048 259 K CA 0.973 57.288 56.287 0.045 0.000 0.928 259 K CB -0.181 32.346 32.500 0.046 0.000 0.713 259 K HN 0.169 nan 8.250 nan 0.000 0.442 260 L N 0.693 121.969 121.223 0.088 0.000 1.989 260 L HA -0.232 4.106 4.340 -0.004 0.000 0.211 260 L C 2.194 179.081 176.870 0.028 0.000 1.071 260 L CA 1.459 56.340 54.840 0.069 0.000 0.749 260 L CB -0.291 41.794 42.059 0.044 0.000 0.890 260 L HN 0.068 nan 8.230 nan 0.000 0.431 261 V N -0.083 119.840 119.914 0.015 0.000 2.295 261 V HA -0.243 3.874 4.120 -0.004 0.000 0.246 261 V C 2.656 178.774 176.094 0.040 0.000 1.049 261 V CA 1.890 64.197 62.300 0.011 0.000 1.024 261 V CB -1.394 30.430 31.823 0.001 0.000 0.648 261 V HN 0.645 nan 8.190 nan 0.000 0.447 262 G N -0.054 108.772 108.800 0.043 0.000 2.529 262 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.219 262 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.219 262 G C 1.665 176.626 174.900 0.101 0.000 1.177 262 G CA 1.204 46.339 45.100 0.059 0.000 0.773 262 G HN 0.476 nan 8.290 nan 0.000 0.573 263 K N -0.188 120.258 120.400 0.076 0.000 2.025 263 K HA 0.118 4.436 4.320 -0.004 0.000 0.207 263 K C 2.645 179.321 176.600 0.126 0.000 1.049 263 K CA 0.696 57.044 56.287 0.102 0.000 0.933 263 K CB -0.339 32.196 32.500 0.058 0.000 0.714 263 K HN 0.292 nan 8.250 nan 0.000 0.438 264 L N 1.395 122.658 121.223 0.066 0.000 1.994 264 L HA -0.222 4.116 4.340 -0.004 0.000 0.208 264 L C 2.119 179.030 176.870 0.068 0.000 1.071 264 L CA 1.007 55.868 54.840 0.035 0.000 0.745 264 L CB -0.705 41.352 42.059 -0.003 0.000 0.892 264 L HN 0.202 nan 8.230 nan 0.000 0.431 265 N N -0.246 118.506 118.700 0.086 0.000 2.073 265 N HA -0.314 4.424 4.740 -0.004 0.000 0.199 265 N C 1.481 177.093 175.510 0.170 0.000 1.023 265 N CA 1.904 55.022 53.050 0.114 0.000 0.880 265 N CB -0.580 37.982 38.487 0.125 0.000 1.052 265 N HN 0.524 nan 8.380 nan 0.000 0.449 266 W N 1.655 122.975 121.300 0.034 0.000 2.358 266 W HA -0.085 4.573 4.660 -0.004 0.000 0.303 266 W C 2.061 178.643 176.519 0.104 0.000 1.208 266 W CA 1.603 58.977 57.345 0.049 0.000 1.274 266 W CB -0.215 29.241 29.460 -0.006 0.000 1.138 266 W HN 0.083 nan 8.180 nan 0.000 0.515 267 A N 0.726 123.639 122.820 0.155 0.000 2.019 267 A HA -0.252 4.066 4.320 -0.004 0.000 0.219 267 A C 2.016 179.677 177.584 0.129 0.000 1.164 267 A CA 2.350 54.456 52.037 0.114 0.000 0.644 267 A CB -1.264 17.727 19.000 -0.014 0.000 0.805 267 A HN 0.392 nan 8.150 nan 0.000 0.449 268 S N 0.603 116.341 115.700 0.063 0.000 2.465 268 S HA -0.260 4.208 4.470 -0.004 0.000 0.241 268 S C 1.684 176.291 174.600 0.012 0.000 1.000 268 S CA 1.344 59.568 58.200 0.039 0.000 0.964 268 S CB -0.715 62.493 63.200 0.015 0.000 0.763 268 S HN 0.812 nan 8.310 nan 0.000 0.512 269 Q N -0.581 119.228 119.800 0.015 0.000 2.482 269 Q HA 0.335 4.672 4.340 -0.004 0.000 0.209 269 Q C 1.378 177.468 176.000 0.150 0.000 0.961 269 Q CA 0.578 56.428 55.803 0.078 0.000 0.945 269 Q CB -0.209 28.616 28.738 0.147 0.000 1.012 269 Q HN 0.644 nan 8.270 nan 0.000 0.515 270 I N -1.897 118.698 120.570 0.041 0.000 5.046 270 I HA 0.175 4.342 4.170 -0.004 0.000 0.341 270 I C -0.938 175.019 176.117 -0.268 0.000 1.257 270 I CA -0.473 60.731 61.300 -0.161 0.000 1.421 270 I CB 1.017 38.754 38.000 -0.439 0.000 1.495 270 I HN -0.055 nan 8.210 nan 0.000 0.518 271 Y N 4.205 124.442 120.300 -0.105 0.000 2.327 271 Y HA 0.551 5.099 4.550 -0.003 0.000 0.336 271 Y C -2.175 173.670 175.900 -0.092 0.000 1.035 271 Y CA -2.345 55.695 58.100 -0.099 0.000 1.165 271 Y CB 0.469 38.886 38.460 -0.071 0.000 1.181 271 Y HN 0.030 nan 8.280 nan 0.000 0.494 272 P HA 0.286 nan 4.420 nan 0.000 0.282 272 P C 0.653 177.954 177.300 0.001 0.000 1.259 272 P CA 0.030 63.120 63.100 -0.017 0.000 0.826 272 P CB 1.607 33.278 31.700 -0.048 0.000 1.064 273 G N 0.661 109.452 108.800 -0.014 0.000 2.225 273 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.254 273 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.254 273 G C 0.314 175.204 174.900 -0.017 0.000 0.988 273 G CA -0.310 44.780 45.100 -0.017 0.000 0.625 273 G HN 0.496 nan 8.290 nan 0.000 0.527 274 I N 1.340 121.906 120.570 -0.006 0.000 2.906 274 I HA 0.105 4.273 4.170 -0.004 0.000 0.302 274 I C 0.842 176.946 176.117 -0.022 0.000 1.220 274 I CA 1.213 62.504 61.300 -0.015 0.000 1.441 274 I CB 0.184 38.183 38.000 -0.001 0.000 1.336 274 I HN 0.237 nan 8.210 nan 0.000 0.565 275 K N 4.310 124.690 120.400 -0.034 0.000 2.435 275 K HA 0.582 4.900 4.320 -0.004 0.000 0.251 275 K C -0.132 176.442 176.600 -0.044 0.000 0.954 275 K CA -0.593 55.670 56.287 -0.039 0.000 0.820 275 K CB 2.992 35.462 32.500 -0.050 0.000 1.292 275 K HN 0.292 nan 8.250 nan 0.000 0.436 276 V N 1.932 121.821 119.914 -0.042 0.000 3.509 276 V HA -0.014 4.103 4.120 -0.004 0.000 0.286 276 V C 1.489 177.553 176.094 -0.050 0.000 1.618 276 V CA 0.140 62.414 62.300 -0.045 0.000 1.088 276 V CB 0.446 32.254 31.823 -0.025 0.000 0.909 276 V HN 0.719 nan 8.190 nan 0.000 0.429 277 R N 0.230 120.699 120.500 -0.051 0.000 2.066 277 R HA -0.132 4.206 4.340 -0.004 0.000 0.232 277 R C 1.733 177.999 176.300 -0.058 0.000 1.131 277 R CA 1.746 57.815 56.100 -0.051 0.000 0.955 277 R CB -0.295 29.975 30.300 -0.050 0.000 0.851 277 R HN 0.400 nan 8.270 nan 0.000 0.432 278 Q N 0.767 120.528 119.800 -0.067 0.000 2.197 278 Q HA -0.123 4.214 4.340 -0.004 0.000 0.207 278 Q C 2.118 178.067 176.000 -0.085 0.000 0.984 278 Q CA 1.168 56.927 55.803 -0.074 0.000 0.869 278 Q CB -0.321 28.368 28.738 -0.081 0.000 0.906 278 Q HN 0.273 nan 8.270 nan 0.000 0.426 279 L N -0.809 120.358 121.223 -0.094 0.000 2.044 279 L HA -0.111 4.227 4.340 -0.004 0.000 0.205 279 L C 2.504 179.328 176.870 -0.076 0.000 1.075 279 L CA 1.176 55.951 54.840 -0.109 0.000 0.747 279 L CB -1.377 40.609 42.059 -0.122 0.000 0.903 279 L HN 0.203 nan 8.230 nan 0.000 0.435 280 C N -0.533 118.733 119.300 -0.056 0.000 2.422 280 C HA -0.159 4.299 4.460 -0.004 0.000 0.279 280 C C 2.762 177.730 174.990 -0.036 0.000 1.305 280 C CA 0.449 59.444 59.018 -0.039 0.000 1.757 280 C CB -0.650 27.071 27.740 -0.032 0.000 1.962 280 C HN 0.470 nan 8.230 nan 0.000 0.499 281 K N 0.504 120.879 120.400 -0.041 0.000 2.103 281 K HA -0.145 4.172 4.320 -0.004 0.000 0.207 281 K C 1.738 178.319 176.600 -0.031 0.000 1.048 281 K CA 1.234 57.500 56.287 -0.035 0.000 0.930 281 K CB -0.262 32.215 32.500 -0.038 0.000 0.716 281 K HN 0.513 nan 8.250 nan 0.000 0.444 282 L N 0.727 121.926 121.223 -0.040 0.000 2.127 282 L HA -0.221 4.116 4.340 -0.004 0.000 0.211 282 L C 2.176 179.035 176.870 -0.019 0.000 1.089 282 L CA 1.071 55.891 54.840 -0.033 0.000 0.757 282 L CB -0.471 41.559 42.059 -0.050 0.000 0.899 282 L HN 0.219 nan 8.230 nan 0.000 0.434 283 L N -0.088 121.124 121.223 -0.018 0.000 2.141 283 L HA -0.114 4.223 4.340 -0.004 0.000 0.209 283 L C 1.357 178.224 176.870 -0.005 0.000 1.094 283 L CA 0.091 54.927 54.840 -0.007 0.000 0.763 283 L CB -0.476 41.578 42.059 -0.007 0.000 0.908 283 L HN 0.325 nan 8.230 nan 0.000 0.437 284 R N 1.185 121.680 120.500 -0.009 0.000 2.502 284 R HA 0.201 4.539 4.340 -0.004 0.000 0.292 284 R C 0.837 177.135 176.300 -0.003 0.000 0.998 284 R CA 0.841 56.938 56.100 -0.006 0.000 1.056 284 R CB -0.227 30.067 30.300 -0.009 0.000 0.939 284 R HN 0.282 nan 8.270 nan 0.000 0.411 285 G N 1.282 110.082 108.800 -0.000 0.000 2.383 285 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.229 285 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.229 285 G C 0.401 175.304 174.900 0.004 0.000 1.089 285 G CA 0.112 45.213 45.100 0.002 0.000 0.640 285 G HN 0.997 nan 8.290 nan 0.000 0.510 286 T N 1.519 116.076 114.554 0.005 0.000 1.801 286 T HA -0.038 4.309 4.350 -0.004 0.000 0.529 286 T C 1.090 175.796 174.700 0.009 0.000 0.987 286 T CA 1.923 64.028 62.100 0.008 0.000 2.708 286 T CB 0.190 69.064 68.868 0.010 0.000 1.601 286 T HN 0.853 nan 8.240 nan 0.000 0.383 287 K N 1.809 122.216 120.400 0.012 0.000 2.779 287 K HA 0.774 5.092 4.320 -0.004 0.000 0.272 287 K C 0.771 177.378 176.600 0.012 0.000 0.983 287 K CA 0.035 56.329 56.287 0.011 0.000 1.543 287 K CB -0.246 32.261 32.500 0.012 0.000 2.262 287 K HN 0.799 nan 8.250 nan 0.000 0.837 288 A N 1.025 123.852 122.820 0.012 0.000 2.492 288 A HA 0.024 4.342 4.320 -0.004 0.000 0.236 288 A C 1.216 178.808 177.584 0.014 0.000 1.078 288 A CA -0.027 52.016 52.037 0.011 0.000 0.773 288 A CB -0.445 18.560 19.000 0.008 0.000 1.023 288 A HN 0.631 nan 8.150 nan 0.000 0.504 289 L N 0.974 122.204 121.223 0.012 0.000 2.079 289 L HA -0.149 4.189 4.340 -0.004 0.000 0.210 289 L C 2.527 179.406 176.870 0.015 0.000 1.081 289 L CA 2.292 57.141 54.840 0.014 0.000 0.752 289 L CB -0.341 41.723 42.059 0.008 0.000 0.896 289 L HN 1.038 nan 8.230 nan 0.000 0.433 290 T N -3.565 110.994 114.554 0.009 0.000 3.107 290 T HA -0.002 4.346 4.350 -0.004 0.000 0.249 290 T C 0.536 175.241 174.700 0.009 0.000 1.096 290 T CA -0.380 61.723 62.100 0.004 0.000 1.012 290 T CB -0.092 68.774 68.868 -0.002 0.000 0.977 290 T HN 0.291 nan 8.240 nan 0.000 0.527 291 E N 1.489 121.699 120.200 0.017 0.000 2.289 291 E HA 0.362 4.710 4.350 -0.004 0.000 0.278 291 E C -0.686 175.935 176.600 0.036 0.000 1.032 291 E CA -0.663 55.750 56.400 0.021 0.000 0.854 291 E CB 1.061 30.773 29.700 0.020 0.000 1.046 291 E HN 0.066 nan 8.360 nan 0.000 0.409 292 V N 6.350 126.286 119.914 0.036 0.000 2.427 292 V HA 0.143 4.260 4.120 -0.004 0.000 0.268 292 V C 0.057 176.193 176.094 0.069 0.000 1.046 292 V CA -0.384 61.951 62.300 0.058 0.000 0.970 292 V CB 0.294 32.142 31.823 0.042 0.000 1.001 292 V HN 0.664 nan 8.190 nan 0.000 0.476 293 I N 8.154 128.783 120.570 0.099 0.000 2.336 293 I HA 0.386 4.553 4.170 -0.004 0.000 0.292 293 I C -2.173 173.998 176.117 0.091 0.000 0.991 293 I CA -2.276 59.069 61.300 0.075 0.000 1.227 293 I CB 1.490 39.523 38.000 0.055 0.000 1.366 293 I HN 0.389 nan 8.210 nan 0.000 0.466 294 P HA 0.226 nan 4.420 nan 0.000 0.275 294 P C -0.427 176.884 177.300 0.019 0.000 1.227 294 P CA -0.398 62.735 63.100 0.056 0.000 0.781 294 P CB 0.841 32.562 31.700 0.035 0.000 0.906 295 L N 2.393 123.620 121.223 0.007 0.000 2.360 295 L HA 0.126 4.464 4.340 -0.004 0.000 0.276 295 L C 1.213 178.056 176.870 -0.046 0.000 1.121 295 L CA 0.183 54.985 54.840 -0.063 0.000 0.845 295 L CB 0.119 42.108 42.059 -0.118 0.000 1.143 295 L HN 0.391 nan 8.230 nan 0.000 0.452 296 T N 1.878 116.397 114.554 -0.059 0.000 2.903 296 T HA -0.058 4.289 4.350 -0.004 0.000 0.314 296 T C 1.125 175.794 174.700 -0.052 0.000 1.078 296 T CA -0.171 61.900 62.100 -0.048 0.000 1.114 296 T CB 1.137 69.973 68.868 -0.053 0.000 0.987 296 T HN 0.622 nan 8.240 nan 0.000 0.548 297 E N 1.629 121.805 120.200 -0.039 0.000 2.051 297 E HA -0.129 4.219 4.350 -0.004 0.000 0.192 297 E C 1.857 178.429 176.600 -0.047 0.000 0.991 297 E CA 1.625 58.002 56.400 -0.038 0.000 0.799 297 E CB -0.122 29.561 29.700 -0.028 0.000 0.748 297 E HN 0.678 nan 8.360 nan 0.000 0.449 298 E N 0.244 120.415 120.200 -0.049 0.000 2.118 298 E HA -0.147 4.200 4.350 -0.004 0.000 0.195 298 E C 1.912 178.470 176.600 -0.071 0.000 0.992 298 E CA 1.390 57.757 56.400 -0.055 0.000 0.804 298 E CB -0.517 29.152 29.700 -0.051 0.000 0.741 298 E HN 0.365 nan 8.360 nan 0.000 0.458 299 A N 1.284 124.054 122.820 -0.083 0.000 1.872 299 A HA -0.166 4.152 4.320 -0.004 0.000 0.214 299 A C 2.034 179.539 177.584 -0.131 0.000 1.187 299 A CA 1.132 53.100 52.037 -0.115 0.000 0.614 299 A CB -0.305 18.615 19.000 -0.134 0.000 0.826 299 A HN 0.056 nan 8.150 nan 0.000 0.442 300 E N 0.203 120.336 120.200 -0.111 0.000 2.114 300 E HA -0.218 4.130 4.350 -0.004 0.000 0.199 300 E C 2.007 178.561 176.600 -0.077 0.000 1.008 300 E CA 1.298 57.642 56.400 -0.093 0.000 0.810 300 E CB -0.458 29.207 29.700 -0.058 0.000 0.739 300 E HN 0.680 nan 8.360 nan 0.000 0.456 301 L N 0.454 121.637 121.223 -0.067 0.000 2.093 301 L HA -0.156 4.182 4.340 -0.004 0.000 0.208 301 L C 2.598 179.429 176.870 -0.066 0.000 1.085 301 L CA 1.053 55.859 54.840 -0.058 0.000 0.755 301 L CB -0.323 41.706 42.059 -0.050 0.000 0.904 301 L HN 0.123 nan 8.230 nan 0.000 0.435 302 E N 0.416 120.568 120.200 -0.080 0.000 2.031 302 E HA -0.241 4.106 4.350 -0.004 0.000 0.193 302 E C 2.365 178.910 176.600 -0.091 0.000 0.994 302 E CA 1.054 57.403 56.400 -0.084 0.000 0.800 302 E CB -0.032 29.612 29.700 -0.093 0.000 0.752 302 E HN 0.378 nan 8.360 nan 0.000 0.447 303 L N 0.319 121.472 121.223 -0.117 0.000 2.046 303 L HA -0.204 4.134 4.340 -0.004 0.000 0.208 303 L C 2.452 179.274 176.870 -0.080 0.000 1.077 303 L CA 1.311 56.078 54.840 -0.122 0.000 0.747 303 L CB -0.344 41.605 42.059 -0.183 0.000 0.896 303 L HN 0.193 nan 8.230 nan 0.000 0.432 304 A N -0.625 122.155 122.820 -0.066 0.000 1.883 304 A HA -0.296 4.022 4.320 -0.004 0.000 0.217 304 A C 2.166 179.725 177.584 -0.042 0.000 1.186 304 A CA 1.963 53.974 52.037 -0.043 0.000 0.624 304 A CB -0.685 18.294 19.000 -0.036 0.000 0.822 304 A HN 0.525 nan 8.150 nan 0.000 0.444 305 E N -0.352 119.820 120.200 -0.047 0.000 2.118 305 E HA -0.226 4.122 4.350 -0.004 0.000 0.195 305 E C 1.692 178.265 176.600 -0.046 0.000 0.992 305 E CA 1.283 57.657 56.400 -0.043 0.000 0.804 305 E CB -0.144 29.528 29.700 -0.046 0.000 0.741 305 E HN 0.562 nan 8.360 nan 0.000 0.458 306 N N 0.493 119.159 118.700 -0.057 0.000 2.188 306 N HA -0.117 4.620 4.740 -0.004 0.000 0.184 306 N C 1.734 177.201 175.510 -0.072 0.000 1.018 306 N CA 0.788 53.798 53.050 -0.067 0.000 0.858 306 N CB -0.230 38.212 38.487 -0.075 0.000 0.989 306 N HN 0.170 nan 8.380 nan 0.000 0.426 307 R N 0.669 121.135 120.500 -0.056 0.000 2.091 307 R HA -0.097 4.241 4.340 -0.004 0.000 0.238 307 R C 1.729 178.004 176.300 -0.042 0.000 1.136 307 R CA 1.025 57.097 56.100 -0.046 0.000 0.959 307 R CB -0.184 30.101 30.300 -0.025 0.000 0.856 307 R HN 0.161 nan 8.270 nan 0.000 0.437 308 E N 0.770 120.950 120.200 -0.033 0.000 2.204 308 E HA -0.085 4.263 4.350 -0.004 0.000 0.194 308 E C 1.789 178.379 176.600 -0.016 0.000 0.989 308 E CA 0.842 57.229 56.400 -0.022 0.000 0.824 308 E CB -0.058 29.630 29.700 -0.020 0.000 0.756 308 E HN 0.313 nan 8.360 nan 0.000 0.477 309 I N -0.291 120.264 120.570 -0.025 0.000 2.252 309 I HA -0.228 3.940 4.170 -0.004 0.000 0.245 309 I C 1.821 177.940 176.117 0.004 0.000 1.102 309 I CA 0.847 62.149 61.300 0.004 0.000 1.385 309 I CB -0.194 37.805 38.000 -0.001 0.000 1.064 309 I HN 0.082 nan 8.210 nan 0.000 0.414 310 L N 0.304 121.459 121.223 -0.113 0.000 2.478 310 L HA -0.027 4.311 4.340 -0.004 0.000 0.223 310 L C 0.735 177.573 176.870 -0.054 0.000 1.140 310 L CA 0.306 55.026 54.840 -0.200 0.000 0.842 310 L CB -0.424 41.475 42.059 -0.267 0.000 0.953 310 L HN 0.034 nan 8.230 nan 0.000 0.452 311 K N 1.542 121.933 120.400 -0.016 0.000 2.436 311 K HA 0.025 4.342 4.320 -0.004 0.000 0.275 311 K C 0.209 176.834 176.600 0.041 0.000 0.999 311 K CA 0.219 56.511 56.287 0.009 0.000 0.980 311 K CB 0.160 32.663 32.500 0.004 0.000 0.919 311 K HN 0.063 nan 8.250 nan 0.000 0.484 312 E N 2.044 122.272 120.200 0.046 0.000 7.199 312 E HA -0.132 4.216 4.350 -0.004 0.000 0.263 312 E C -2.622 174.044 176.600 0.109 0.000 1.009 312 E CA -0.285 56.148 56.400 0.055 0.000 1.473 312 E CB -0.859 28.860 29.700 0.031 0.000 0.927 312 E HN 0.312 nan 8.360 nan 0.000 0.276 313 P HA 0.189 nan 4.420 nan 0.000 0.269 313 P C -0.446 176.846 177.300 -0.012 0.000 1.215 313 P CA -0.431 62.753 63.100 0.139 0.000 0.780 313 P CB 0.656 32.410 31.700 0.089 0.000 0.898 314 V N 2.937 122.704 119.914 -0.245 0.000 2.555 314 V HA 0.389 4.506 4.120 -0.004 0.000 0.302 314 V C 0.332 176.084 176.094 -0.570 0.000 1.038 314 V CA -0.548 61.426 62.300 -0.544 0.000 0.887 314 V CB 1.293 32.601 31.823 -0.859 0.000 0.991 314 V HN 0.712 nan 8.190 nan 0.000 0.434 315 H N 1.937 120.721 119.070 -0.477 0.000 2.771 315 H HA 0.887 5.442 4.556 -0.002 0.000 0.344 315 H C -0.332 174.580 175.328 -0.693 0.000 1.260 315 H CA -0.729 54.975 56.048 -0.574 0.000 1.276 315 H CB 2.439 31.930 29.762 -0.451 0.000 1.881 315 H HN 0.772 nan 8.280 nan 0.000 0.615 316 G N -0.120 108.191 108.800 -0.816 0.000 2.574 316 G HA2 0.485 4.443 3.960 -0.004 0.000 0.299 316 G HA3 0.485 4.443 3.960 -0.004 0.000 0.299 316 G C -0.333 174.298 174.900 -0.449 0.000 1.298 316 G CA -0.290 44.334 45.100 -0.794 0.000 0.952 316 G HN 0.732 nan 8.290 nan 0.000 0.477 317 V N -1.298 118.580 119.914 -0.060 0.000 3.302 317 V HA 0.781 4.899 4.120 -0.004 0.000 0.316 317 V C -0.292 175.919 176.094 0.195 0.000 1.111 317 V CA -1.128 61.183 62.300 0.018 0.000 1.029 317 V CB 1.008 32.877 31.823 0.078 0.000 1.170 317 V HN 0.604 nan 8.190 nan 0.000 0.452 318 Y N -0.410 120.092 120.300 0.335 0.000 2.534 318 Y HA 0.587 5.133 4.550 -0.007 0.000 0.338 318 Y C -0.236 175.862 175.900 0.330 0.000 1.279 318 Y CA -0.453 57.843 58.100 0.326 0.000 1.436 318 Y CB 0.501 39.095 38.460 0.224 0.000 1.573 318 Y HN 0.743 nan 8.280 nan 0.000 0.567 319 Y N 1.178 121.703 120.300 0.375 0.000 2.377 319 Y HA 0.387 4.937 4.550 -0.001 0.000 0.339 319 Y C -1.162 174.835 175.900 0.161 0.000 1.011 319 Y CA -1.804 56.448 58.100 0.253 0.000 1.093 319 Y CB 1.175 39.865 38.460 0.384 0.000 1.201 319 Y HN 0.517 nan 8.280 nan 0.000 0.455 320 D N 8.295 128.406 120.400 -0.481 0.000 2.462 320 D HA 0.318 4.956 4.640 -0.004 0.000 0.245 320 D C -2.278 173.538 176.300 -0.807 0.000 1.122 320 D CA -2.506 51.201 54.000 -0.489 0.000 0.864 320 D CB 2.249 42.937 40.800 -0.187 0.000 1.098 320 D HN 0.375 nan 8.370 nan 0.000 0.541 321 P HA -0.060 nan 4.420 nan 0.000 0.234 321 P C 0.728 177.916 177.300 -0.186 0.000 1.167 321 P CA 0.418 63.197 63.100 -0.535 0.000 0.763 321 P CB 0.209 31.755 31.700 -0.256 0.000 0.835 322 S N -2.035 113.561 115.700 -0.172 0.000 2.556 322 S HA 0.148 4.616 4.470 -0.004 0.000 0.216 322 S C 0.783 175.344 174.600 -0.066 0.000 0.970 322 S CA -0.302 57.847 58.200 -0.085 0.000 0.912 322 S CB -0.222 62.934 63.200 -0.074 0.000 0.790 322 S HN 0.084 nan 8.310 nan 0.000 0.504 323 K N 1.086 121.437 120.400 -0.081 0.000 2.295 323 K HA 0.495 4.813 4.320 -0.004 0.000 0.239 323 K C -1.342 175.238 176.600 -0.035 0.000 0.991 323 K CA -0.861 55.394 56.287 -0.054 0.000 0.845 323 K CB 0.731 33.198 32.500 -0.056 0.000 1.197 323 K HN -0.005 nan 8.250 nan 0.000 0.441 324 D N 0.966 121.339 120.400 -0.044 0.000 2.377 324 D HA 0.282 4.920 4.640 -0.004 0.000 0.245 324 D C -0.129 176.096 176.300 -0.125 0.000 1.196 324 D CA -0.189 53.770 54.000 -0.067 0.000 0.962 324 D CB 0.685 41.441 40.800 -0.073 0.000 1.127 324 D HN 0.210 nan 8.370 nan 0.000 0.471 325 L N 1.314 122.412 121.223 -0.208 0.000 2.295 325 L HA 0.374 4.711 4.340 -0.004 0.000 0.285 325 L C -0.303 176.336 176.870 -0.386 0.000 1.035 325 L CA -0.765 53.861 54.840 -0.357 0.000 0.806 325 L CB 1.175 42.913 42.059 -0.536 0.000 1.214 325 L HN 0.073 nan 8.230 nan 0.000 0.426 326 I N 2.551 122.828 120.570 -0.489 0.000 2.441 326 I HA 0.648 4.815 4.170 -0.004 0.000 0.295 326 I C 0.130 175.817 176.117 -0.718 0.000 0.994 326 I CA -0.616 60.324 61.300 -0.601 0.000 1.144 326 I CB 1.650 39.234 38.000 -0.693 0.000 1.314 326 I HN 0.620 nan 8.210 nan 0.000 0.445 327 A N 6.108 128.553 122.820 -0.626 0.000 2.356 327 A HA 0.750 5.068 4.320 -0.004 0.000 0.310 327 A C -0.530 176.903 177.584 -0.252 0.000 1.075 327 A CA -0.596 51.154 52.037 -0.479 0.000 0.746 327 A CB 1.433 20.010 19.000 -0.704 0.000 1.221 327 A HN 0.737 nan 8.150 nan 0.000 0.443 328 E N 1.667 121.829 120.200 -0.063 0.000 2.238 328 E HA 0.618 4.966 4.350 -0.004 0.000 0.267 328 E C -1.313 175.367 176.600 0.134 0.000 0.887 328 E CA -0.502 55.931 56.400 0.055 0.000 0.769 328 E CB 2.478 32.239 29.700 0.102 0.000 1.187 328 E HN 0.607 nan 8.360 nan 0.000 0.416 329 I N 1.979 122.632 120.570 0.138 0.000 2.608 329 I HA 0.250 4.418 4.170 -0.004 0.000 0.295 329 I C -0.875 175.350 176.117 0.180 0.000 1.049 329 I CA -0.866 60.546 61.300 0.188 0.000 1.063 329 I CB 1.950 40.030 38.000 0.134 0.000 1.248 329 I HN 0.341 nan 8.210 nan 0.000 0.424 330 Q N 4.336 124.264 119.800 0.214 0.000 2.356 330 Q HA 0.357 4.695 4.340 -0.004 0.000 0.270 330 Q C -0.771 175.334 176.000 0.176 0.000 1.058 330 Q CA -0.885 55.015 55.803 0.162 0.000 0.802 330 Q CB 2.433 31.210 28.738 0.065 0.000 1.303 330 Q HN 0.348 nan 8.270 nan 0.000 0.444 331 K N 2.028 122.467 120.400 0.065 0.000 2.349 331 K HA 0.049 4.367 4.320 -0.004 0.000 0.289 331 K C 0.024 176.443 176.600 -0.301 0.000 1.064 331 K CA 0.359 56.417 56.287 -0.381 0.000 0.947 331 K CB 0.599 32.790 32.500 -0.516 0.000 1.007 331 K HN 0.731 nan 8.250 nan 0.000 0.478 332 Q N 2.555 122.151 119.800 -0.340 0.000 2.376 332 Q HA 0.093 4.430 4.340 -0.004 0.000 0.206 332 Q C 0.552 176.415 176.000 -0.229 0.000 0.921 332 Q CA 0.711 56.391 55.803 -0.205 0.000 0.911 332 Q CB 0.590 29.248 28.738 -0.133 0.000 1.032 332 Q HN 1.061 nan 8.270 nan 0.000 0.510 333 G N 0.007 108.598 108.800 -0.348 0.000 2.011 333 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.054 333 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.054 333 G C -1.024 173.711 174.900 -0.274 0.000 0.853 333 G CA -0.710 44.234 45.100 -0.260 0.000 1.135 333 G HN 0.092 nan 8.290 nan 0.000 0.372 334 Q N 2.100 121.790 119.800 -0.183 0.000 3.025 334 Q HA 0.375 4.712 4.340 -0.004 0.000 0.251 334 Q C 1.417 177.351 176.000 -0.111 0.000 1.348 334 Q CA 0.972 56.698 55.803 -0.128 0.000 0.906 334 Q CB -0.991 27.692 28.738 -0.092 0.000 1.764 334 Q HN 1.906 nan 8.270 nan 0.000 0.535 335 G N 2.277 110.999 108.800 -0.131 0.000 2.212 335 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.267 335 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.267 335 G C -0.104 174.773 174.900 -0.038 0.000 1.002 335 G CA 0.367 45.478 45.100 0.018 0.000 0.729 335 G HN 0.575 nan 8.290 nan 0.000 0.517 336 Q N -1.291 118.330 119.800 -0.298 0.000 2.256 336 Q HA 0.587 4.925 4.340 -0.004 0.000 0.254 336 Q C -0.520 175.199 176.000 -0.469 0.000 0.916 336 Q CA -0.415 55.258 55.803 -0.217 0.000 0.932 336 Q CB 0.886 29.531 28.738 -0.155 0.000 1.207 336 Q HN 0.452 nan 8.270 nan 0.000 0.426 337 W N 0.498 121.874 121.300 0.126 0.000 3.032 337 W HA 0.546 5.204 4.660 -0.004 0.000 0.335 337 W C -0.390 176.225 176.519 0.161 0.000 1.154 337 W CA -0.671 56.768 57.345 0.157 0.000 1.204 337 W CB 2.042 31.639 29.460 0.228 0.000 1.416 337 W HN 0.326 nan 8.180 nan 0.000 0.521 338 T N 1.944 116.710 114.554 0.352 0.000 2.912 338 T HA 0.681 5.029 4.350 -0.004 0.000 0.299 338 T C -1.603 173.252 174.700 0.259 0.000 1.052 338 T CA -0.468 61.754 62.100 0.202 0.000 0.996 338 T CB 0.685 69.597 68.868 0.074 0.000 1.070 338 T HN 0.370 nan 8.240 nan 0.000 0.465 339 Y N 1.499 121.871 120.300 0.120 0.000 2.615 339 Y HA 0.857 5.405 4.550 -0.004 0.000 0.341 339 Y C -1.406 174.537 175.900 0.072 0.000 1.089 339 Y CA -1.273 56.883 58.100 0.093 0.000 1.049 339 Y CB 1.441 39.959 38.460 0.097 0.000 1.296 339 Y HN 0.482 nan 8.280 nan 0.000 0.470 340 Q N 1.898 121.858 119.800 0.267 0.000 2.289 340 Q HA 0.589 4.927 4.340 -0.004 0.000 0.270 340 Q C -1.847 174.246 176.000 0.154 0.000 1.038 340 Q CA -0.435 55.473 55.803 0.175 0.000 0.812 340 Q CB 3.096 31.928 28.738 0.156 0.000 1.300 340 Q HN 0.723 nan 8.270 nan 0.000 0.427 341 I N 3.296 123.953 120.570 0.145 0.000 2.412 341 I HA 0.568 4.736 4.170 -0.004 0.000 0.296 341 I C -0.909 175.213 176.117 0.008 0.000 0.987 341 I CA -0.673 60.603 61.300 -0.041 0.000 1.180 341 I CB 0.757 38.737 38.000 -0.032 0.000 1.340 341 I HN 0.594 nan 8.210 nan 0.000 0.455 342 Y N 2.831 123.089 120.300 -0.069 0.000 2.689 342 Y HA 0.611 5.159 4.550 -0.004 0.000 0.333 342 Y C -0.104 175.728 175.900 -0.114 0.000 1.190 342 Y CA -0.949 57.116 58.100 -0.058 0.000 1.063 342 Y CB 1.019 39.483 38.460 0.006 0.000 1.294 342 Y HN 0.508 nan 8.280 nan 0.000 0.466 343 Q N -0.322 119.624 119.800 0.242 0.000 2.586 343 Q HA 0.171 4.509 4.340 -0.004 0.000 0.243 343 Q C -0.655 175.439 176.000 0.157 0.000 0.846 343 Q CA 0.142 56.005 55.803 0.099 0.000 0.959 343 Q CB 0.958 29.711 28.738 0.024 0.000 1.227 343 Q HN 0.734 nan 8.270 nan 0.000 0.611 344 E N 1.811 122.066 120.200 0.092 0.000 2.133 344 E HA 0.235 4.582 4.350 -0.004 0.000 0.274 344 E C -2.598 173.835 176.600 -0.279 0.000 0.930 344 E CA -2.565 53.801 56.400 -0.058 0.000 0.770 344 E CB 1.364 31.021 29.700 -0.073 0.000 1.104 344 E HN -0.179 nan 8.360 nan 0.000 0.403 345 P HA -0.146 nan 4.420 nan 0.000 0.252 345 P C -0.777 175.845 177.300 -1.129 0.000 1.136 345 P CA 0.865 63.222 63.100 -1.238 0.000 0.778 345 P CB -0.041 31.022 31.700 -1.061 0.000 0.722 346 F N 1.216 120.623 119.950 -0.905 0.000 2.619 346 F HA -0.250 4.275 4.527 -0.003 0.000 0.425 346 F C 0.778 176.404 175.800 -0.291 0.000 0.575 346 F CA 0.382 58.085 58.000 -0.496 0.000 1.289 346 F CB -2.137 36.675 39.000 -0.314 0.000 1.859 346 F HN 0.335 nan 8.300 nan 0.000 0.280 347 K N 2.501 122.822 120.400 -0.133 0.000 2.111 347 K HA 0.138 4.456 4.320 -0.004 0.000 0.249 347 K C 0.199 176.818 176.600 0.031 0.000 1.157 347 K CA -0.232 56.021 56.287 -0.056 0.000 1.048 347 K CB -0.133 32.337 32.500 -0.050 0.000 1.498 347 K HN 0.102 nan 8.250 nan 0.000 0.344 348 N N 2.557 121.275 118.700 0.030 0.000 2.468 348 N HA -0.027 4.710 4.740 -0.004 0.000 0.265 348 N C 1.194 176.770 175.510 0.109 0.000 1.199 348 N CA -0.042 53.073 53.050 0.108 0.000 0.928 348 N CB 0.799 39.308 38.487 0.037 0.000 1.059 348 N HN 0.214 nan 8.380 nan 0.000 0.467 349 L N 2.288 123.632 121.223 0.203 0.000 2.017 349 L HA -0.095 4.243 4.340 -0.004 0.000 0.208 349 L C 1.186 178.382 176.870 0.542 0.000 1.073 349 L CA 1.730 56.788 54.840 0.365 0.000 0.745 349 L CB -0.442 41.815 42.059 0.330 0.000 0.894 349 L HN 0.697 nan 8.230 nan 0.000 0.432 350 K N -2.751 117.896 120.400 0.413 0.000 2.556 350 K HA 0.597 4.915 4.320 -0.004 0.000 0.289 350 K C -0.778 175.936 176.600 0.190 0.000 1.040 350 K CA -0.526 56.001 56.287 0.400 0.000 0.894 350 K CB 1.689 34.466 32.500 0.461 0.000 1.547 350 K HN -0.102 nan 8.250 nan 0.000 0.417 351 T N -2.693 111.904 114.554 0.071 0.000 2.831 351 T HA 0.876 5.223 4.350 -0.004 0.000 0.287 351 T C -0.004 174.446 174.700 -0.418 0.000 1.070 351 T CA -0.322 61.694 62.100 -0.139 0.000 1.010 351 T CB 1.799 70.590 68.868 -0.129 0.000 1.264 351 T HN 1.021 nan 8.240 nan 0.000 0.532 352 G N -0.032 108.207 108.800 -0.935 0.000 2.550 352 G HA2 0.634 4.592 3.960 -0.004 0.000 0.293 352 G HA3 0.634 4.592 3.960 -0.004 0.000 0.293 352 G C -1.920 172.613 174.900 -0.612 0.000 1.402 352 G CA -1.057 43.528 45.100 -0.859 0.000 0.784 352 G HN 0.992 nan 8.290 nan 0.000 0.482 353 K N -1.561 118.742 120.400 -0.161 0.000 2.400 353 K HA 0.798 5.116 4.320 -0.004 0.000 0.246 353 K C -1.951 174.855 176.600 0.344 0.000 0.995 353 K CA -1.114 55.243 56.287 0.117 0.000 0.840 353 K CB 2.863 35.409 32.500 0.076 0.000 1.293 353 K HN 0.612 nan 8.250 nan 0.000 0.445 354 Y N -0.415 120.054 120.300 0.281 0.000 2.457 354 Y HA 0.553 5.100 4.550 -0.004 0.000 0.343 354 Y C -0.834 175.251 175.900 0.309 0.000 0.994 354 Y CA -0.255 58.005 58.100 0.266 0.000 1.031 354 Y CB 2.235 40.830 38.460 0.224 0.000 1.246 354 Y HN 0.854 nan 8.280 nan 0.000 0.449 355 A N 4.581 127.129 122.820 -0.454 0.000 1.803 355 A HA 0.263 4.581 4.320 -0.004 0.000 0.202 355 A C 0.401 177.707 177.584 -0.463 0.000 1.802 355 A CA -0.170 51.734 52.037 -0.221 0.000 1.096 355 A CB -0.190 18.744 19.000 -0.111 0.000 1.046 355 A HN 0.683 nan 8.150 nan 0.000 0.568 356 R N 0.192 120.376 120.500 -0.528 0.000 4.377 356 R HA -0.195 4.143 4.340 -0.004 0.000 0.109 356 R C -0.317 175.894 176.300 -0.148 0.000 0.297 356 R CA 0.353 56.250 56.100 -0.339 0.000 0.796 356 R CB -0.671 29.434 30.300 -0.324 0.000 1.143 356 R HN 0.458 nan 8.270 nan 0.000 0.254 357 M N 5.242 124.814 119.600 -0.048 0.000 2.685 357 M HA -0.031 4.447 4.480 -0.004 0.000 0.344 357 M C 0.170 176.492 176.300 0.036 0.000 1.754 357 M CA 0.964 56.276 55.300 0.020 0.000 1.263 357 M CB 0.013 32.617 32.600 0.005 0.000 2.042 357 M HN 0.300 nan 8.290 nan 0.000 0.459 358 R N 4.416 124.965 120.500 0.080 0.000 2.608 358 R HA 0.463 4.800 4.340 -0.004 0.000 0.277 358 R C 0.346 176.690 176.300 0.072 0.000 1.341 358 R CA 0.731 56.883 56.100 0.086 0.000 1.199 358 R CB -0.588 29.783 30.300 0.118 0.000 1.156 358 R HN 1.067 nan 8.270 nan 0.000 0.558 359 G N 0.832 109.658 108.800 0.043 0.000 2.384 359 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.204 359 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.204 359 G C -0.058 174.807 174.900 -0.059 0.000 1.237 359 G CA -0.242 44.870 45.100 0.019 0.000 1.060 359 G HN 0.463 nan 8.290 nan 0.000 0.514 360 A N -1.474 121.237 122.820 -0.180 0.000 2.013 360 A HA 0.576 4.893 4.320 -0.004 0.000 0.204 360 A C 0.790 178.014 177.584 -0.600 0.000 1.262 360 A CA 1.583 53.349 52.037 -0.453 0.000 0.800 360 A CB 0.083 18.672 19.000 -0.685 0.000 0.909 360 A HN 1.146 nan 8.150 nan 0.000 0.472 361 H N -1.172 117.947 119.070 0.082 0.000 2.806 361 H HA 0.622 5.176 4.556 -0.004 0.000 0.367 361 H C -0.964 174.416 175.328 0.086 0.000 1.136 361 H CA 0.165 56.257 56.048 0.072 0.000 1.178 361 H CB 1.533 31.335 29.762 0.066 0.000 1.718 361 H HN 0.187 nan 8.280 nan 0.000 0.540 362 T N 1.236 115.894 114.554 0.173 0.000 2.711 362 T HA 0.374 4.722 4.350 -0.004 0.000 0.302 362 T C -1.366 173.370 174.700 0.061 0.000 1.373 362 T CA -0.837 61.329 62.100 0.109 0.000 1.000 362 T CB 1.868 70.789 68.868 0.087 0.000 1.483 362 T HN 0.879 nan 8.240 nan 0.000 0.499 363 N N 0.088 118.774 118.700 -0.024 0.000 2.697 363 N HA 0.457 5.194 4.740 -0.004 0.000 0.272 363 N C 0.017 175.499 175.510 -0.045 0.000 1.381 363 N CA -0.679 52.342 53.050 -0.048 0.000 0.797 363 N CB 0.388 38.786 38.487 -0.149 0.000 1.523 363 N HN 0.408 nan 8.380 nan 0.000 0.518 364 D N -0.352 120.079 120.400 0.051 0.000 2.149 364 D HA -0.090 4.548 4.640 -0.004 0.000 0.198 364 D C 1.660 177.910 176.300 -0.083 0.000 0.990 364 D CA 1.106 55.215 54.000 0.181 0.000 0.839 364 D CB -0.170 40.828 40.800 0.330 0.000 0.948 364 D HN 0.361 nan 8.370 nan 0.000 0.460 365 V N 0.808 120.533 119.914 -0.314 0.000 2.343 365 V HA -0.236 3.881 4.120 -0.004 0.000 0.247 365 V C 2.334 178.138 176.094 -0.483 0.000 1.051 365 V CA 1.505 63.518 62.300 -0.479 0.000 1.036 365 V CB -0.393 30.863 31.823 -0.945 0.000 0.654 365 V HN 0.136 nan 8.190 nan 0.000 0.451 366 K N -0.339 119.744 120.400 -0.529 0.000 2.057 366 K HA -0.188 4.130 4.320 -0.004 0.000 0.207 366 K C 2.382 178.831 176.600 -0.253 0.000 1.049 366 K CA 1.554 57.657 56.287 -0.305 0.000 0.931 366 K CB -0.195 32.176 32.500 -0.215 0.000 0.714 366 K HN 0.527 nan 8.250 nan 0.000 0.440 367 Q N 0.412 120.060 119.800 -0.253 0.000 2.079 367 Q HA -0.108 4.229 4.340 -0.004 0.000 0.200 367 Q C 2.137 177.621 176.000 -0.859 0.000 0.974 367 Q CA 0.782 56.367 55.803 -0.365 0.000 0.840 367 Q CB -0.121 28.575 28.738 -0.070 0.000 0.898 367 Q HN 0.317 nan 8.270 nan 0.000 0.430 368 L N 0.977 121.659 121.223 -0.902 0.000 2.081 368 L HA -0.197 4.140 4.340 -0.004 0.000 0.212 368 L C 2.392 178.804 176.870 -0.763 0.000 1.080 368 L CA 2.293 56.530 54.840 -1.005 0.000 0.754 368 L CB -0.779 40.911 42.059 -0.616 0.000 0.893 368 L HN 0.336 nan 8.230 nan 0.000 0.433 369 T N -2.395 111.837 114.554 -0.537 0.000 3.014 369 T HA -0.109 4.239 4.350 -0.004 0.000 0.263 369 T C 1.571 176.013 174.700 -0.430 0.000 1.078 369 T CA 0.917 62.758 62.100 -0.432 0.000 1.135 369 T CB -0.002 68.799 68.868 -0.113 0.000 0.895 369 T HN 0.444 nan 8.240 nan 0.000 0.480 370 E N 1.165 121.102 120.200 -0.437 0.000 2.038 370 E HA -0.074 4.274 4.350 -0.004 0.000 0.195 370 E C 2.642 178.799 176.600 -0.738 0.000 1.000 370 E CA 1.289 57.420 56.400 -0.450 0.000 0.803 370 E CB -0.416 29.090 29.700 -0.323 0.000 0.750 370 E HN 0.644 nan 8.360 nan 0.000 0.448 371 A N 0.988 123.127 122.820 -1.135 0.000 1.892 371 A HA -0.201 4.117 4.320 -0.004 0.000 0.218 371 A C 2.536 179.724 177.584 -0.661 0.000 1.188 371 A CA 1.544 52.942 52.037 -1.065 0.000 0.631 371 A CB -0.896 17.519 19.000 -0.975 0.000 0.822 371 A HN 0.152 nan 8.150 nan 0.000 0.447 372 V N -0.250 119.248 119.914 -0.693 0.000 2.392 372 V HA -0.287 3.831 4.120 -0.004 0.000 0.249 372 V C 2.763 178.547 176.094 -0.517 0.000 1.059 372 V CA 2.439 64.264 62.300 -0.792 0.000 1.051 372 V CB -0.654 30.508 31.823 -1.102 0.000 0.658 372 V HN 0.702 nan 8.190 nan 0.000 0.455 373 Q N 0.482 120.035 119.800 -0.411 0.000 2.046 373 Q HA -0.186 4.151 4.340 -0.004 0.000 0.200 373 Q C 2.300 178.198 176.000 -0.171 0.000 0.975 373 Q CA 1.778 57.437 55.803 -0.240 0.000 0.836 373 Q CB -0.478 28.152 28.738 -0.181 0.000 0.896 373 Q HN 0.441 nan 8.270 nan 0.000 0.428 374 K N 0.168 120.439 120.400 -0.214 0.000 2.057 374 K HA -0.106 4.212 4.320 -0.004 0.000 0.207 374 K C 2.029 178.555 176.600 -0.122 0.000 1.049 374 K CA 1.390 57.606 56.287 -0.118 0.000 0.931 374 K CB -0.370 32.077 32.500 -0.087 0.000 0.714 374 K HN 0.366 nan 8.250 nan 0.000 0.440 375 I N 0.637 121.084 120.570 -0.205 0.000 2.353 375 I HA -0.209 3.958 4.170 -0.004 0.000 0.248 375 I C 2.159 178.270 176.117 -0.010 0.000 1.119 375 I CA 1.033 62.217 61.300 -0.194 0.000 1.417 375 I CB -0.287 37.549 38.000 -0.273 0.000 1.078 375 I HN 0.125 nan 8.210 nan 0.000 0.421 376 T N 0.098 114.690 114.554 0.064 0.000 2.635 376 T HA -0.226 4.122 4.350 -0.004 0.000 0.267 376 T C 1.940 176.664 174.700 0.040 0.000 1.040 376 T CA 2.277 64.436 62.100 0.097 0.000 1.156 376 T CB -0.443 68.458 68.868 0.055 0.000 0.863 376 T HN 0.341 nan 8.240 nan 0.000 0.430 377 T N 1.395 115.953 114.554 0.007 0.000 2.652 377 T HA -0.169 4.179 4.350 -0.004 0.000 0.267 377 T C 1.962 176.656 174.700 -0.010 0.000 1.039 377 T CA 1.782 63.885 62.100 0.005 0.000 1.153 377 T CB -0.399 68.471 68.868 0.003 0.000 0.863 377 T HN 0.631 nan 8.240 nan 0.000 0.428 378 E N 0.612 120.797 120.200 -0.024 0.000 2.130 378 E HA -0.161 4.186 4.350 -0.004 0.000 0.196 378 E C 2.165 178.708 176.600 -0.095 0.000 0.998 378 E CA 1.512 57.876 56.400 -0.061 0.000 0.806 378 E CB -0.139 29.536 29.700 -0.041 0.000 0.738 378 E HN 0.387 nan 8.360 nan 0.000 0.459 379 S N 0.186 115.893 115.700 0.011 0.000 2.402 379 S HA -0.119 4.348 4.470 -0.004 0.000 0.229 379 S C 1.848 176.483 174.600 0.059 0.000 1.021 379 S CA 1.085 59.364 58.200 0.132 0.000 0.974 379 S CB -0.191 63.151 63.200 0.236 0.000 0.800 379 S HN 0.246 nan 8.310 nan 0.000 0.484 380 I N 1.217 121.802 120.570 0.025 0.000 2.163 380 I HA -0.145 4.023 4.170 -0.004 0.000 0.240 380 I C 2.275 178.371 176.117 -0.034 0.000 1.081 380 I CA 0.809 62.122 61.300 0.021 0.000 1.353 380 I CB -0.738 37.280 38.000 0.030 0.000 1.054 380 I HN 0.080 nan 8.210 nan 0.000 0.407 381 V N 1.238 121.112 119.914 -0.066 0.000 2.231 381 V HA -0.348 3.769 4.120 -0.004 0.000 0.250 381 V C 2.298 178.275 176.094 -0.194 0.000 1.058 381 V CA 2.408 64.650 62.300 -0.096 0.000 1.022 381 V CB -0.609 31.159 31.823 -0.091 0.000 0.640 381 V HN 0.334 nan 8.190 nan 0.000 0.445 382 I N -1.762 118.571 120.570 -0.395 0.000 2.162 382 I HA -0.198 3.970 4.170 -0.004 0.000 0.238 382 I C 2.277 177.947 176.117 -0.745 0.000 1.076 382 I CA 1.838 62.696 61.300 -0.737 0.000 1.353 382 I CB -0.434 36.710 38.000 -1.428 0.000 1.063 382 I HN 0.415 nan 8.210 nan 0.000 0.408 383 W N 0.471 121.661 121.300 -0.184 0.000 3.107 383 W HA 0.312 4.969 4.660 -0.005 0.000 0.293 383 W C 1.499 177.964 176.519 -0.091 0.000 1.239 383 W CA 0.750 57.935 57.345 -0.266 0.000 1.653 383 W CB -0.320 28.849 29.460 -0.486 0.000 1.068 383 W HN 0.409 nan 8.180 nan 0.000 0.615 384 G N 2.306 111.158 108.800 0.087 0.000 2.153 384 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.252 384 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.252 384 G C 0.129 175.096 174.900 0.112 0.000 0.994 384 G CA 0.970 46.124 45.100 0.091 0.000 0.698 384 G HN 0.391 nan 8.290 nan 0.000 0.521 385 K N -1.587 118.896 120.400 0.138 0.000 2.597 385 K HA 0.686 5.004 4.320 -0.004 0.000 0.282 385 K C -0.237 176.421 176.600 0.095 0.000 0.975 385 K CA -0.435 55.916 56.287 0.107 0.000 0.867 385 K CB 0.699 33.260 32.500 0.102 0.000 1.465 385 K HN 0.519 nan 8.250 nan 0.000 0.417 386 T N -0.639 113.952 114.554 0.061 0.000 2.913 386 T HA 0.567 4.915 4.350 -0.004 0.000 0.287 386 T C -2.225 172.444 174.700 -0.053 0.000 1.008 386 T CA -1.416 60.707 62.100 0.038 0.000 1.067 386 T CB 0.825 69.736 68.868 0.072 0.000 0.996 386 T HN 0.460 nan 8.240 nan 0.000 0.513 387 P HA 0.401 nan 4.420 nan 0.000 0.280 387 P C -0.890 176.183 177.300 -0.379 0.000 1.272 387 P CA -0.978 61.900 63.100 -0.369 0.000 0.819 387 P CB 0.595 31.922 31.700 -0.621 0.000 1.122 388 K N 0.839 121.035 120.400 -0.339 0.000 2.258 388 K HA 0.374 4.691 4.320 -0.004 0.000 0.284 388 K C -0.450 175.977 176.600 -0.288 0.000 1.051 388 K CA -0.183 55.983 56.287 -0.202 0.000 0.923 388 K CB 0.246 32.669 32.500 -0.128 0.000 1.046 388 K HN 0.330 nan 8.250 nan 0.000 0.474 389 F N 1.876 121.776 119.950 -0.083 0.000 2.379 389 F HA 0.288 4.814 4.527 -0.002 0.000 0.332 389 F C 0.593 176.388 175.800 -0.008 0.000 1.096 389 F CA -0.371 57.576 58.000 -0.089 0.000 1.105 389 F CB 1.206 40.113 39.000 -0.155 0.000 1.189 389 F HN 0.162 nan 8.300 nan 0.000 0.515 390 K N 4.507 125.001 120.400 0.157 0.000 2.535 390 K HA 0.584 4.901 4.320 -0.004 0.000 0.253 390 K C -1.457 175.214 176.600 0.119 0.000 0.953 390 K CA -0.445 55.924 56.287 0.138 0.000 0.863 390 K CB 1.715 34.257 32.500 0.070 0.000 1.111 390 K HN 0.482 nan 8.250 nan 0.000 0.431 391 L N 3.664 124.967 121.223 0.133 0.000 2.370 391 L HA 0.496 4.834 4.340 -0.004 0.000 0.266 391 L C -2.079 174.836 176.870 0.075 0.000 1.002 391 L CA -2.223 52.626 54.840 0.014 0.000 0.818 391 L CB 2.179 44.073 42.059 -0.275 0.000 1.325 391 L HN 0.399 nan 8.230 nan 0.000 0.418 392 P HA 0.182 nan 4.420 nan 0.000 0.226 392 P C -0.545 176.923 177.300 0.280 0.000 1.758 392 P CA 0.400 63.577 63.100 0.129 0.000 0.896 392 P CB 0.297 32.065 31.700 0.113 0.000 1.784 393 I N 0.227 121.023 120.570 0.377 0.000 2.569 393 I HA 0.283 4.451 4.170 -0.004 0.000 0.290 393 I C -0.593 175.830 176.117 0.511 0.000 1.088 393 I CA -1.114 60.369 61.300 0.305 0.000 1.047 393 I CB 3.022 41.036 38.000 0.022 0.000 1.237 393 I HN -0.173 nan 8.210 nan 0.000 0.421 394 Q N 4.271 124.159 119.800 0.147 0.000 2.364 394 Q HA 0.031 4.368 4.340 -0.004 0.000 0.267 394 Q C 0.630 176.794 176.000 0.274 0.000 0.999 394 Q CA 0.379 56.078 55.803 -0.172 0.000 0.886 394 Q CB 1.316 29.879 28.738 -0.291 0.000 1.243 394 Q HN 0.433 nan 8.270 nan 0.000 0.415 395 K N 1.688 122.215 120.400 0.213 0.000 2.218 395 K HA -0.205 4.112 4.320 -0.004 0.000 0.205 395 K C 1.271 178.092 176.600 0.367 0.000 1.046 395 K CA 1.591 58.056 56.287 0.297 0.000 0.933 395 K CB 0.136 32.608 32.500 -0.047 0.000 0.728 395 K HN 0.669 nan 8.250 nan 0.000 0.454 396 E N -0.827 119.484 120.200 0.186 0.000 2.051 396 E HA -0.116 4.232 4.350 -0.004 0.000 0.189 396 E C 1.507 178.196 176.600 0.148 0.000 0.979 396 E CA 1.375 57.852 56.400 0.128 0.000 0.803 396 E CB 0.144 29.860 29.700 0.027 0.000 0.761 396 E HN 0.259 nan 8.360 nan 0.000 0.451 397 T N 1.443 116.082 114.554 0.142 0.000 2.635 397 T HA -0.232 4.115 4.350 -0.004 0.000 0.267 397 T C 1.313 176.160 174.700 0.245 0.000 1.040 397 T CA 1.529 63.710 62.100 0.136 0.000 1.156 397 T CB -0.625 68.305 68.868 0.102 0.000 0.863 397 T HN 0.446 nan 8.240 nan 0.000 0.430 398 W N 2.695 124.122 121.300 0.211 0.000 2.332 398 W HA -0.246 4.413 4.660 -0.003 0.000 0.321 398 W C 2.434 179.224 176.519 0.451 0.000 1.219 398 W CA 2.073 59.615 57.345 0.327 0.000 1.277 398 W CB -0.398 29.341 29.460 0.465 0.000 1.161 398 W HN 0.549 nan 8.180 nan 0.000 0.476 399 E N 0.024 120.479 120.200 0.425 0.000 2.086 399 E HA -0.278 4.069 4.350 -0.004 0.000 0.200 399 E C 1.892 178.332 176.600 -0.266 0.000 1.012 399 E CA 2.684 59.162 56.400 0.129 0.000 0.812 399 E CB -1.074 28.732 29.700 0.178 0.000 0.743 399 E HN 0.049 nan 8.360 nan 0.000 0.453 400 T N 0.808 115.292 114.554 -0.115 0.000 2.607 400 T HA -0.239 4.109 4.350 -0.004 0.000 0.267 400 T C 1.239 175.817 174.700 -0.204 0.000 1.049 400 T CA 1.648 63.657 62.100 -0.153 0.000 1.162 400 T CB -0.695 68.149 68.868 -0.040 0.000 0.863 400 T HN 0.488 nan 8.240 nan 0.000 0.424 401 W N 1.080 122.213 121.300 -0.279 0.000 2.358 401 W HA -0.163 4.494 4.660 -0.004 0.000 0.303 401 W C 2.189 178.512 176.519 -0.327 0.000 1.208 401 W CA 1.527 58.689 57.345 -0.305 0.000 1.274 401 W CB -0.794 28.479 29.460 -0.312 0.000 1.138 401 W HN 0.515 nan 8.180 nan 0.000 0.515 402 W N 2.427 123.346 121.300 -0.635 0.000 2.358 402 W HA -0.117 4.540 4.660 -0.004 0.000 0.303 402 W C 2.204 178.462 176.519 -0.434 0.000 1.208 402 W CA 3.049 60.004 57.345 -0.650 0.000 1.274 402 W CB -1.121 27.949 29.460 -0.650 0.000 1.138 402 W HN -0.304 nan 8.180 nan 0.000 0.515 403 T N 1.742 115.676 114.554 -1.033 0.000 2.674 403 T HA -0.254 4.094 4.350 -0.004 0.000 0.265 403 T C 1.317 175.714 174.700 -0.505 0.000 1.039 403 T CA 2.533 64.029 62.100 -1.006 0.000 1.150 403 T CB -0.375 67.879 68.868 -1.024 0.000 0.864 403 T HN 0.508 nan 8.240 nan 0.000 0.427 404 E N -0.396 119.538 120.200 -0.443 0.000 2.502 404 E HA 0.033 4.381 4.350 -0.004 0.000 0.194 404 E C 0.224 176.649 176.600 -0.292 0.000 1.062 404 E CA 0.037 56.254 56.400 -0.305 0.000 0.867 404 E CB -0.152 29.417 29.700 -0.218 0.000 0.888 404 E HN 0.479 nan 8.360 nan 0.000 0.510 405 Y N 1.794 121.704 120.300 -0.649 0.000 2.320 405 Y HA 0.088 4.636 4.550 -0.004 0.000 0.324 405 Y C 0.879 176.490 175.900 -0.482 0.000 1.190 405 Y CA -2.210 55.417 58.100 -0.788 0.000 1.215 405 Y CB 0.588 38.234 38.460 -1.356 0.000 1.221 405 Y HN 0.168 nan 8.280 nan 0.000 0.486 406 W N 4.010 124.812 121.300 -0.830 0.000 2.467 406 W HA -0.000 4.657 4.660 -0.003 0.000 0.275 406 W C -0.161 176.049 176.519 -0.516 0.000 1.239 406 W CA 0.457 57.470 57.345 -0.554 0.000 1.266 406 W CB -0.398 28.799 29.460 -0.440 0.000 1.112 406 W HN 0.608 nan 8.180 nan 0.000 0.576 407 Q N 2.053 120.853 119.800 -1.667 0.000 2.259 407 Q HA 0.540 4.878 4.340 -0.004 0.000 0.249 407 Q C -0.221 175.551 176.000 -0.381 0.000 0.914 407 Q CA -0.417 54.752 55.803 -1.057 0.000 0.904 407 Q CB 1.728 29.424 28.738 -1.735 0.000 1.213 407 Q HN 0.028 nan 8.270 nan 0.000 0.428 408 A N 3.202 125.950 122.820 -0.119 0.000 2.477 408 A HA 0.439 4.757 4.320 -0.004 0.000 0.246 408 A C -0.378 177.237 177.584 0.051 0.000 1.078 408 A CA 0.201 52.237 52.037 -0.001 0.000 0.770 408 A CB 0.470 19.484 19.000 0.023 0.000 1.011 408 A HN 0.809 nan 8.150 nan 0.000 0.494 409 T N 2.429 117.048 114.554 0.109 0.000 2.900 409 T HA 0.664 5.012 4.350 -0.004 0.000 0.303 409 T C -1.292 173.581 174.700 0.289 0.000 1.142 409 T CA -0.341 61.872 62.100 0.187 0.000 1.007 409 T CB 1.316 70.311 68.868 0.212 0.000 1.156 409 T HN 0.838 nan 8.240 nan 0.000 0.490 410 W N 3.238 124.568 121.300 0.050 0.000 3.953 410 W HA 0.569 5.227 4.660 -0.004 0.000 0.286 410 W C -2.727 173.774 176.519 -0.029 0.000 1.256 410 W CA -0.847 56.495 57.345 -0.004 0.000 1.244 410 W CB 0.897 30.325 29.460 -0.054 0.000 1.262 410 W HN 0.571 nan 8.180 nan 0.000 0.522 411 I N 6.589 126.645 120.570 -0.857 0.000 2.569 411 I HA 0.326 4.494 4.170 -0.004 0.000 0.296 411 I C -1.590 173.670 176.117 -1.429 0.000 1.028 411 I CA -2.255 58.447 61.300 -0.997 0.000 1.082 411 I CB 2.264 39.614 38.000 -1.082 0.000 1.264 411 I HN 0.152 nan 8.210 nan 0.000 0.429 412 P HA -0.131 nan 4.420 nan 0.000 0.220 412 P C -0.554 176.556 177.300 -0.316 0.000 1.253 412 P CA 0.274 63.099 63.100 -0.458 0.000 0.739 412 P CB 0.216 31.872 31.700 -0.073 0.000 0.708 413 E N -0.004 120.170 120.200 -0.042 0.000 2.134 413 E HA 0.244 4.591 4.350 -0.004 0.000 0.278 413 E C -1.083 175.591 176.600 0.123 0.000 0.959 413 E CA -0.776 55.621 56.400 -0.005 0.000 0.783 413 E CB 0.350 30.054 29.700 0.006 0.000 1.095 413 E HN 0.324 nan 8.360 nan 0.000 0.399 414 W N 3.337 124.536 121.300 -0.168 0.000 2.962 414 W HA 0.614 5.271 4.660 -0.005 0.000 0.341 414 W C -1.351 175.122 176.519 -0.077 0.000 1.155 414 W CA -0.953 56.315 57.345 -0.128 0.000 1.165 414 W CB 0.703 30.017 29.460 -0.243 0.000 1.435 414 W HN 0.428 nan 8.180 nan 0.000 0.546 415 E N 1.601 121.926 120.200 0.209 0.000 2.293 415 E HA 0.331 4.679 4.350 -0.004 0.000 0.270 415 E C -1.332 175.475 176.600 0.346 0.000 0.879 415 E CA -1.028 55.412 56.400 0.067 0.000 0.756 415 E CB 3.063 32.778 29.700 0.025 0.000 1.208 415 E HN 0.269 nan 8.360 nan 0.000 0.428 416 F N 2.536 122.565 119.950 0.131 0.000 2.496 416 F HA 0.347 4.872 4.527 -0.003 0.000 0.344 416 F C -0.602 175.288 175.800 0.150 0.000 1.155 416 F CA -0.096 58.049 58.000 0.241 0.000 1.302 416 F CB 0.806 39.901 39.000 0.159 0.000 1.159 416 F HN 0.172 nan 8.300 nan 0.000 0.595 417 V N 5.403 124.739 119.914 -0.965 0.000 2.777 417 V HA 0.279 4.397 4.120 -0.004 0.000 0.306 417 V C -1.326 174.157 176.094 -1.018 0.000 1.112 417 V CA -0.874 60.981 62.300 -0.742 0.000 0.917 417 V CB 1.803 33.485 31.823 -0.235 0.000 1.018 417 V HN 0.837 nan 8.190 nan 0.000 0.426 418 N N 3.913 122.195 118.700 -0.697 0.000 3.034 418 N HA 0.294 5.032 4.740 -0.004 0.000 0.265 418 N C -0.224 175.207 175.510 -0.131 0.000 1.166 418 N CA 0.189 53.021 53.050 -0.364 0.000 1.081 418 N CB 0.320 38.780 38.487 -0.046 0.000 1.378 418 N HN 0.808 nan 8.380 nan 0.000 0.520 419 T N 0.543 115.029 114.554 -0.113 0.000 3.155 419 T HA 0.444 4.792 4.350 -0.004 0.000 0.384 419 T C -2.551 172.149 174.700 -0.000 0.000 1.351 419 T CA -1.934 60.137 62.100 -0.049 0.000 1.198 419 T CB 0.950 69.785 68.868 -0.055 0.000 1.106 419 T HN 0.112 nan 8.240 nan 0.000 0.564 420 P HA 0.178 nan 4.420 nan 0.000 0.269 420 P C -2.145 175.165 177.300 0.016 0.000 1.211 420 P CA -0.869 62.252 63.100 0.034 0.000 0.781 420 P CB -0.296 31.421 31.700 0.029 0.000 0.877 421 P HA 0.092 nan 4.420 nan 0.000 0.268 421 P C -0.560 176.786 177.300 0.076 0.000 1.204 421 P CA -0.055 63.075 63.100 0.049 0.000 0.768 421 P CB 0.285 32.014 31.700 0.048 0.000 0.842 422 L N 3.494 124.774 121.223 0.095 0.000 2.452 422 L HA 0.101 4.439 4.340 -0.004 0.000 0.267 422 L C 0.476 177.413 176.870 0.113 0.000 1.188 422 L CA -0.304 54.616 54.840 0.133 0.000 0.821 422 L CB 0.525 42.673 42.059 0.148 0.000 1.102 422 L HN 0.155 nan 8.230 nan 0.000 0.470 423 V N 3.747 123.745 119.914 0.140 0.000 2.461 423 V HA 0.380 4.498 4.120 -0.004 0.000 0.275 423 V C 0.120 176.228 176.094 0.023 0.000 1.047 423 V CA -0.434 61.941 62.300 0.125 0.000 0.955 423 V CB 0.692 32.608 31.823 0.156 0.000 0.988 423 V HN 0.876 nan 8.190 nan 0.000 0.471 424 K N 4.693 125.061 120.400 -0.052 0.000 2.532 424 K HA 0.658 4.976 4.320 -0.004 0.000 0.265 424 K C -1.831 174.599 176.600 -0.283 0.000 0.948 424 K CA -1.093 55.058 56.287 -0.227 0.000 0.842 424 K CB 1.675 33.920 32.500 -0.424 0.000 1.392 424 K HN 0.207 nan 8.250 nan 0.000 0.436 425 L N 2.166 123.238 121.223 -0.252 0.000 2.305 425 L HA 0.249 4.587 4.340 -0.004 0.000 0.281 425 L C 0.028 176.747 176.870 -0.252 0.000 1.085 425 L CA -0.067 54.669 54.840 -0.173 0.000 0.813 425 L CB 0.210 42.198 42.059 -0.119 0.000 1.157 425 L HN 0.823 nan 8.230 nan 0.000 0.436 426 W N 3.888 125.143 121.300 -0.075 0.000 3.197 426 W HA 0.140 4.797 4.660 -0.004 0.000 0.274 426 W C -0.203 176.429 176.519 0.187 0.000 1.297 426 W CA -0.182 57.199 57.345 0.060 0.000 1.662 426 W CB -0.190 29.351 29.460 0.135 0.000 1.106 426 W HN 0.525 nan 8.180 nan 0.000 0.663 427 Y N -2.203 118.215 120.300 0.196 0.000 2.620 427 Y HA 0.502 5.050 4.550 -0.004 0.000 0.331 427 Y C -1.042 174.919 175.900 0.102 0.000 1.173 427 Y CA -1.939 56.237 58.100 0.127 0.000 1.076 427 Y CB 0.277 38.813 38.460 0.126 0.000 1.336 427 Y HN -0.292 nan 8.280 nan 0.000 0.459 428 Q N 2.646 122.562 119.800 0.193 0.000 2.365 428 Q HA 0.506 4.843 4.340 -0.004 0.000 0.269 428 Q C -1.353 174.773 176.000 0.209 0.000 1.061 428 Q CA -1.065 54.810 55.803 0.120 0.000 0.816 428 Q CB 3.256 32.035 28.738 0.069 0.000 1.325 428 Q HN 0.710 nan 8.270 nan 0.000 0.446 429 L N 1.523 122.856 121.223 0.183 0.000 2.439 429 L HA 0.241 4.579 4.340 -0.004 0.000 0.259 429 L C 0.759 177.712 176.870 0.139 0.000 1.129 429 L CA -0.053 54.881 54.840 0.157 0.000 0.803 429 L CB 0.222 42.351 42.059 0.116 0.000 1.161 429 L HN 0.421 nan 8.230 nan 0.000 0.462 430 E N 1.250 121.561 120.200 0.185 0.000 2.392 430 E HA 0.119 4.467 4.350 -0.004 0.000 0.256 430 E C 0.533 177.288 176.600 0.259 0.000 1.145 430 E CA -0.254 56.276 56.400 0.216 0.000 0.929 430 E CB 0.500 30.362 29.700 0.269 0.000 0.998 430 E HN 0.284 nan 8.360 nan 0.000 0.442 431 K N 0.597 121.102 120.400 0.175 0.000 2.284 431 K HA 0.114 4.432 4.320 -0.004 0.000 0.198 431 K C 0.115 176.820 176.600 0.175 0.000 1.048 431 K CA 0.583 56.971 56.287 0.169 0.000 0.987 431 K CB 0.520 33.065 32.500 0.075 0.000 0.800 431 K HN 0.338 nan 8.250 nan 0.000 0.486 432 E N 0.836 121.042 120.200 0.010 0.000 2.317 432 E HA 0.329 4.677 4.350 -0.004 0.000 0.270 432 E C -2.677 173.550 176.600 -0.622 0.000 0.885 432 E CA -2.670 53.562 56.400 -0.279 0.000 0.760 432 E CB 1.741 31.351 29.700 -0.149 0.000 1.227 432 E HN -0.154 nan 8.360 nan 0.000 0.434 433 P HA 0.037 nan 4.420 nan 0.000 0.266 433 P C -0.015 177.102 177.300 -0.305 0.000 1.186 433 P CA 0.362 62.986 63.100 -0.794 0.000 0.767 433 P CB 0.437 31.825 31.700 -0.520 0.000 0.820 434 I N 2.246 122.723 120.570 -0.155 0.000 2.282 434 I HA 0.082 4.250 4.170 -0.004 0.000 0.290 434 I C 0.564 176.656 176.117 -0.041 0.000 1.090 434 I CA -0.961 60.302 61.300 -0.062 0.000 1.231 434 I CB 0.487 38.486 38.000 -0.002 0.000 1.434 434 I HN 0.025 nan 8.210 nan 0.000 0.487 435 V N 6.396 126.282 119.914 -0.047 0.000 2.678 435 V HA -0.052 4.066 4.120 -0.004 0.000 0.304 435 V C 1.483 177.571 176.094 -0.010 0.000 1.086 435 V CA 1.546 63.829 62.300 -0.028 0.000 1.246 435 V CB 0.124 31.931 31.823 -0.027 0.000 0.861 435 V HN 1.151 nan 8.190 nan 0.000 0.491 436 G N 3.414 112.213 108.800 -0.002 0.000 2.176 436 G HA2 0.017 3.975 3.960 -0.004 0.000 0.252 436 G HA3 0.017 3.975 3.960 -0.004 0.000 0.252 436 G C 0.124 175.033 174.900 0.015 0.000 1.024 436 G CA 0.266 45.369 45.100 0.006 0.000 0.755 436 G HN 1.699 nan 8.290 nan 0.000 0.507 437 A N -0.740 122.093 122.820 0.021 0.000 2.380 437 A HA 0.813 5.130 4.320 -0.004 0.000 0.315 437 A C 0.053 177.672 177.584 0.058 0.000 1.101 437 A CA -0.138 51.923 52.037 0.041 0.000 0.771 437 A CB 1.185 20.211 19.000 0.044 0.000 1.287 437 A HN 0.529 nan 8.150 nan 0.000 0.436 438 E N 0.970 121.223 120.200 0.088 0.000 2.257 438 E HA 0.250 4.598 4.350 -0.004 0.000 0.278 438 E C -0.599 176.094 176.600 0.155 0.000 1.049 438 E CA -0.110 56.342 56.400 0.087 0.000 0.876 438 E CB 0.413 30.163 29.700 0.084 0.000 1.035 438 E HN 0.555 nan 8.360 nan 0.000 0.419 439 T N 5.570 120.184 114.554 0.100 0.000 2.743 439 T HA 0.124 4.472 4.350 -0.004 0.000 0.290 439 T C -0.360 174.417 174.700 0.129 0.000 0.908 439 T CA -0.094 62.080 62.100 0.123 0.000 1.092 439 T CB -0.367 68.568 68.868 0.113 0.000 0.882 439 T HN 0.216 nan 8.240 nan 0.000 0.531 440 F N 2.817 122.738 119.950 -0.048 0.000 2.410 440 F HA 0.354 4.879 4.527 -0.004 0.000 0.348 440 F C 0.220 176.030 175.800 0.016 0.000 1.106 440 F CA -1.035 56.941 58.000 -0.040 0.000 1.163 440 F CB 0.457 39.337 39.000 -0.199 0.000 1.129 440 F HN 0.476 nan 8.300 nan 0.000 0.516 441 Y N 2.746 123.142 120.300 0.159 0.000 2.335 441 Y HA 0.502 5.050 4.550 -0.004 0.000 0.339 441 Y C -0.011 176.008 175.900 0.198 0.000 0.987 441 Y CA -1.188 56.994 58.100 0.137 0.000 1.140 441 Y CB 1.213 39.718 38.460 0.074 0.000 1.173 441 Y HN 0.374 nan 8.280 nan 0.000 0.486 442 V N 0.365 120.447 119.914 0.279 0.000 2.667 442 V HA 0.806 4.923 4.120 -0.004 0.000 0.308 442 V C -0.836 175.364 176.094 0.177 0.000 1.048 442 V CA -0.455 61.995 62.300 0.251 0.000 0.928 442 V CB 2.031 33.972 31.823 0.197 0.000 1.004 442 V HN 0.667 nan 8.190 nan 0.000 0.444 443 D N 1.102 121.598 120.400 0.160 0.000 2.615 443 D HA 0.805 5.442 4.640 -0.004 0.000 0.267 443 D C -0.551 175.813 176.300 0.107 0.000 1.236 443 D CA 0.388 54.459 54.000 0.118 0.000 0.839 443 D CB 2.388 43.249 40.800 0.102 0.000 1.380 443 D HN 1.181 nan 8.370 nan 0.000 0.433 444 G N -0.717 108.139 108.800 0.093 0.000 2.742 444 G HA2 0.769 4.726 3.960 -0.004 0.000 0.296 444 G HA3 0.769 4.726 3.960 -0.004 0.000 0.296 444 G C -1.774 173.170 174.900 0.074 0.000 1.436 444 G CA -0.093 45.057 45.100 0.083 0.000 0.928 444 G HN 0.553 nan 8.290 nan 0.000 0.520 445 A N -0.339 122.517 122.820 0.061 0.000 2.549 445 A HA 1.040 5.358 4.320 -0.004 0.000 0.297 445 A C -0.464 177.145 177.584 0.042 0.000 1.061 445 A CA -0.005 52.065 52.037 0.055 0.000 0.690 445 A CB 1.703 20.736 19.000 0.055 0.000 1.287 445 A HN 2.401 nan 8.150 nan 0.000 0.402 446 A N 1.460 124.302 122.820 0.036 0.000 2.475 446 A HA 0.763 5.081 4.320 -0.004 0.000 0.301 446 A C -0.897 176.700 177.584 0.022 0.000 1.059 446 A CA -0.682 51.371 52.037 0.027 0.000 0.710 446 A CB 1.296 20.310 19.000 0.024 0.000 1.288 446 A HN 0.953 nan 8.150 nan 0.000 0.408 447 N N 0.954 119.664 118.700 0.017 0.000 2.438 447 N HA 0.210 4.948 4.740 -0.004 0.000 0.282 447 N C 0.487 176.003 175.510 0.010 0.000 1.037 447 N CA -0.427 52.631 53.050 0.013 0.000 0.942 447 N CB 1.234 39.727 38.487 0.010 0.000 1.136 447 N HN 0.666 nan 8.380 nan 0.000 0.481 448 R N 1.628 122.133 120.500 0.009 0.000 2.235 448 R HA 0.019 4.356 4.340 -0.004 0.000 0.213 448 R C 0.893 177.196 176.300 0.006 0.000 1.059 448 R CA 0.762 56.866 56.100 0.007 0.000 0.997 448 R CB 0.422 30.725 30.300 0.006 0.000 0.884 448 R HN 0.686 nan 8.270 nan 0.000 0.462 449 E N -0.304 119.900 120.200 0.005 0.000 2.045 449 E HA -0.068 4.280 4.350 -0.004 0.000 0.195 449 E C 1.942 178.545 176.600 0.005 0.000 0.953 449 E CA 1.424 57.827 56.400 0.005 0.000 0.859 449 E CB -0.173 29.530 29.700 0.004 0.000 0.854 449 E HN 0.228 nan 8.360 nan 0.000 0.471 450 T N -0.178 114.380 114.554 0.006 0.000 2.802 450 T HA -0.225 4.122 4.350 -0.004 0.000 0.269 450 T C 1.002 175.706 174.700 0.008 0.000 1.062 450 T CA 1.851 63.954 62.100 0.006 0.000 1.133 450 T CB -0.162 68.710 68.868 0.007 0.000 0.852 450 T HN 0.090 nan 8.240 nan 0.000 0.485 451 K N -0.112 120.293 120.400 0.009 0.000 3.281 451 K HA -0.077 4.241 4.320 -0.004 0.000 0.295 451 K C -0.280 176.327 176.600 0.013 0.000 1.233 451 K CA 0.665 56.958 56.287 0.010 0.000 0.866 451 K CB -2.303 30.202 32.500 0.009 0.000 1.265 451 K HN 0.650 nan 8.250 nan 0.000 0.482 452 L N -0.564 120.666 121.223 0.013 0.000 2.360 452 L HA 0.729 5.067 4.340 -0.004 0.000 0.271 452 L C 0.993 177.874 176.870 0.018 0.000 1.057 452 L CA -0.309 54.540 54.840 0.014 0.000 0.803 452 L CB 1.627 43.693 42.059 0.012 0.000 1.207 452 L HN 0.201 nan 8.230 nan 0.000 0.445 453 G N 0.910 109.722 108.800 0.021 0.000 2.692 453 G HA2 0.603 4.560 3.960 -0.004 0.000 0.291 453 G HA3 0.603 4.560 3.960 -0.004 0.000 0.291 453 G C -1.722 173.193 174.900 0.025 0.000 1.423 453 G CA -0.615 44.500 45.100 0.025 0.000 0.843 453 G HN 0.470 nan 8.290 nan 0.000 0.486 454 K N -0.572 119.845 120.400 0.028 0.000 2.375 454 K HA 0.772 5.090 4.320 -0.004 0.000 0.249 454 K C -0.863 175.757 176.600 0.035 0.000 0.942 454 K CA -0.754 55.547 56.287 0.023 0.000 0.806 454 K CB 2.778 35.287 32.500 0.014 0.000 1.227 454 K HN 0.744 nan 8.250 nan 0.000 0.430 455 A N 1.202 124.041 122.820 0.032 0.000 2.398 455 A HA 0.873 5.191 4.320 -0.004 0.000 0.301 455 A C -0.640 176.957 177.584 0.021 0.000 1.041 455 A CA -0.439 51.628 52.037 0.049 0.000 0.711 455 A CB 1.722 20.764 19.000 0.070 0.000 1.240 455 A HN 0.794 nan 8.150 nan 0.000 0.420 456 G N 0.062 108.883 108.800 0.034 0.000 2.619 456 G HA2 0.720 4.678 3.960 -0.004 0.000 0.305 456 G HA3 0.720 4.678 3.960 -0.004 0.000 0.305 456 G C -1.484 173.471 174.900 0.091 0.000 1.330 456 G CA 0.072 45.147 45.100 -0.041 0.000 0.789 456 G HN 1.861 nan 8.290 nan 0.000 0.487 457 Y N -1.772 118.601 120.300 0.121 0.000 2.625 457 Y HA 0.800 5.348 4.550 -0.004 0.000 0.338 457 Y C -0.781 175.169 175.900 0.082 0.000 1.123 457 Y CA -1.710 56.483 58.100 0.154 0.000 1.046 457 Y CB 1.555 40.194 38.460 0.298 0.000 1.299 457 Y HN 1.197 nan 8.280 nan 0.000 0.464 458 V N 0.118 120.267 119.914 0.391 0.000 2.588 458 V HA 0.884 5.001 4.120 -0.004 0.000 0.304 458 V C -0.199 175.979 176.094 0.139 0.000 1.042 458 V CA 0.212 62.649 62.300 0.228 0.000 0.877 458 V CB 1.058 32.916 31.823 0.058 0.000 0.996 458 V HN 1.412 nan 8.190 nan 0.000 0.425 459 T N 1.279 115.799 114.554 -0.057 0.000 2.892 459 T HA 0.402 4.750 4.350 -0.004 0.000 0.280 459 T C 0.738 175.386 174.700 -0.086 0.000 1.004 459 T CA 0.045 62.014 62.100 -0.218 0.000 0.950 459 T CB 1.313 69.777 68.868 -0.673 0.000 1.309 459 T HN 1.037 nan 8.240 nan 0.000 0.592 460 N N -0.518 118.146 118.700 -0.060 0.000 2.276 460 N HA 0.084 4.822 4.740 -0.004 0.000 0.212 460 N C 0.478 175.962 175.510 -0.044 0.000 1.127 460 N CA -0.421 52.617 53.050 -0.020 0.000 0.834 460 N CB -0.043 38.472 38.487 0.047 0.000 1.014 460 N HN 0.623 nan 8.380 nan 0.000 0.491 461 R N -0.532 119.920 120.500 -0.079 0.000 2.642 461 R HA 0.248 4.586 4.340 -0.004 0.000 0.435 461 R C 0.465 176.727 176.300 -0.063 0.000 1.046 461 R CA 0.241 56.303 56.100 -0.064 0.000 1.103 461 R CB 0.494 30.751 30.300 -0.073 0.000 1.425 461 R HN 0.236 nan 8.270 nan 0.000 0.586 462 G N 1.655 110.418 108.800 -0.062 0.000 2.245 462 G HA2 -0.394 3.564 3.960 -0.004 0.000 0.264 462 G HA3 -0.394 3.564 3.960 -0.004 0.000 0.264 462 G C 0.432 175.313 174.900 -0.032 0.000 0.985 462 G CA 0.468 45.542 45.100 -0.043 0.000 0.625 462 G HN 0.341 nan 8.290 nan 0.000 0.536 463 R N 0.727 121.199 120.500 -0.045 0.000 2.734 463 R HA 0.506 4.844 4.340 -0.004 0.000 0.266 463 R C 0.442 176.791 176.300 0.080 0.000 1.044 463 R CA 0.909 57.013 56.100 0.005 0.000 1.128 463 R CB 0.319 30.592 30.300 -0.044 0.000 1.010 463 R HN 0.466 nan 8.270 nan 0.000 0.461 464 Q N 2.214 122.091 119.800 0.128 0.000 2.578 464 Q HA 0.343 4.681 4.340 -0.004 0.000 0.284 464 Q C -1.892 173.983 176.000 -0.208 0.000 0.960 464 Q CA -0.791 55.020 55.803 0.013 0.000 0.809 464 Q CB 1.873 30.600 28.738 -0.018 0.000 1.462 464 Q HN 0.594 nan 8.270 nan 0.000 0.392 465 K N 0.741 120.874 120.400 -0.444 0.000 2.639 465 K HA 0.580 4.898 4.320 -0.004 0.000 0.279 465 K C -2.177 174.211 176.600 -0.355 0.000 0.976 465 K CA -0.494 55.513 56.287 -0.468 0.000 0.861 465 K CB 2.107 34.137 32.500 -0.783 0.000 1.436 465 K HN 0.337 nan 8.250 nan 0.000 0.400 466 V N 2.925 122.718 119.914 -0.202 0.000 2.610 466 V HA 0.365 4.483 4.120 -0.004 0.000 0.298 466 V C -0.876 175.173 176.094 -0.075 0.000 1.067 466 V CA -0.870 61.359 62.300 -0.119 0.000 0.894 466 V CB 1.754 33.532 31.823 -0.074 0.000 1.015 466 V HN 0.543 nan 8.190 nan 0.000 0.432 467 V N 3.696 123.580 119.914 -0.050 0.000 2.713 467 V HA 0.656 4.774 4.120 -0.004 0.000 0.307 467 V C 0.387 176.481 176.094 -0.001 0.000 1.052 467 V CA -0.211 62.078 62.300 -0.019 0.000 0.967 467 V CB 2.504 34.324 31.823 -0.004 0.000 1.019 467 V HN 0.955 nan 8.190 nan 0.000 0.459 468 T N 4.733 119.290 114.554 0.005 0.000 2.918 468 T HA 0.833 5.181 4.350 -0.004 0.000 0.286 468 T C -0.828 173.884 174.700 0.020 0.000 1.026 468 T CA -0.460 61.647 62.100 0.011 0.000 1.031 468 T CB 1.543 70.415 68.868 0.007 0.000 1.046 468 T HN 0.305 nan 8.240 nan 0.000 0.479 469 L N 1.186 122.423 121.223 0.023 0.000 2.472 469 L HA 0.513 4.851 4.340 -0.004 0.000 0.260 469 L C 1.235 178.119 176.870 0.023 0.000 0.963 469 L CA -0.657 54.200 54.840 0.028 0.000 0.829 469 L CB 2.447 44.529 42.059 0.038 0.000 1.348 469 L HN 0.902 nan 8.230 nan 0.000 0.408 470 T N -3.571 110.996 114.554 0.022 0.000 3.023 470 T HA 0.184 4.532 4.350 -0.004 0.000 0.249 470 T C 0.300 175.010 174.700 0.017 0.000 1.050 470 T CA 0.433 62.543 62.100 0.018 0.000 1.088 470 T CB 0.054 68.931 68.868 0.015 0.000 0.946 470 T HN 0.462 nan 8.240 nan 0.000 0.480 471 D N 1.939 122.350 120.400 0.019 0.000 2.613 471 D HA 0.370 5.008 4.640 -0.004 0.000 0.312 471 D C -0.299 176.012 176.300 0.018 0.000 1.202 471 D CA -0.228 53.782 54.000 0.017 0.000 0.825 471 D CB 1.079 41.888 40.800 0.014 0.000 1.113 471 D HN 0.508 nan 8.370 nan 0.000 0.502 472 T N -2.138 112.428 114.554 0.020 0.000 2.804 472 T HA 0.835 5.182 4.350 -0.004 0.000 0.272 472 T C 0.308 175.018 174.700 0.016 0.000 0.986 472 T CA -0.741 61.372 62.100 0.022 0.000 0.999 472 T CB 1.687 70.573 68.868 0.030 0.000 1.307 472 T HN 0.107 nan 8.240 nan 0.000 0.586 473 T N -2.433 112.130 114.554 0.015 0.000 2.883 473 T HA 0.433 4.780 4.350 -0.004 0.000 0.296 473 T C 0.573 175.278 174.700 0.008 0.000 1.117 473 T CA -0.931 61.170 62.100 0.002 0.000 1.006 473 T CB 1.326 70.185 68.868 -0.015 0.000 1.191 473 T HN 0.452 nan 8.240 nan 0.000 0.508 474 N N 0.220 118.920 118.700 -0.000 0.000 2.061 474 N HA -0.160 4.578 4.740 -0.004 0.000 0.193 474 N C 1.999 177.516 175.510 0.011 0.000 1.030 474 N CA 1.729 54.786 53.050 0.012 0.000 0.856 474 N CB -0.255 38.238 38.487 0.010 0.000 1.023 474 N HN 0.637 nan 8.380 nan 0.000 0.424 475 Q N 0.439 120.205 119.800 -0.057 0.000 2.061 475 Q HA -0.137 4.201 4.340 -0.004 0.000 0.204 475 Q C 1.782 177.830 176.000 0.080 0.000 0.984 475 Q CA 1.460 57.207 55.803 -0.093 0.000 0.846 475 Q CB 0.043 28.535 28.738 -0.411 0.000 0.902 475 Q HN 0.319 nan 8.270 nan 0.000 0.421 476 K N -0.376 120.058 120.400 0.057 0.000 2.057 476 K HA -0.137 4.181 4.320 -0.004 0.000 0.207 476 K C 2.273 178.931 176.600 0.097 0.000 1.049 476 K CA 1.777 58.118 56.287 0.090 0.000 0.931 476 K CB -0.296 32.241 32.500 0.062 0.000 0.714 476 K HN 0.380 nan 8.250 nan 0.000 0.440 477 T N -0.671 113.931 114.554 0.080 0.000 2.759 477 T HA -0.178 4.170 4.350 -0.004 0.000 0.269 477 T C 1.702 176.467 174.700 0.107 0.000 1.042 477 T CA 1.392 63.543 62.100 0.084 0.000 1.140 477 T CB -0.281 68.627 68.868 0.068 0.000 0.864 477 T HN 0.252 nan 8.240 nan 0.000 0.455 478 E N 0.347 120.622 120.200 0.125 0.000 2.150 478 E HA 0.020 4.367 4.350 -0.004 0.000 0.193 478 E C 1.944 178.632 176.600 0.147 0.000 0.985 478 E CA 0.561 57.048 56.400 0.145 0.000 0.814 478 E CB -0.106 29.701 29.700 0.179 0.000 0.752 478 E HN 0.265 nan 8.360 nan 0.000 0.466 479 L N 0.465 121.780 121.223 0.153 0.000 2.102 479 L HA -0.088 4.249 4.340 -0.004 0.000 0.202 479 L C 2.296 179.243 176.870 0.128 0.000 1.076 479 L CA 1.463 56.373 54.840 0.118 0.000 0.761 479 L CB -0.770 41.357 42.059 0.114 0.000 0.921 479 L HN 0.018 nan 8.230 nan 0.000 0.444 480 Q N -0.180 119.703 119.800 0.138 0.000 2.096 480 Q HA -0.236 4.102 4.340 -0.004 0.000 0.208 480 Q C 2.249 178.359 176.000 0.183 0.000 0.993 480 Q CA 2.370 58.278 55.803 0.175 0.000 0.862 480 Q CB -0.425 28.395 28.738 0.137 0.000 0.915 480 Q HN 0.490 nan 8.270 nan 0.000 0.416 481 A N -0.097 122.812 122.820 0.149 0.000 1.917 481 A HA -0.213 4.105 4.320 -0.004 0.000 0.219 481 A C 2.116 179.798 177.584 0.163 0.000 1.182 481 A CA 1.762 53.895 52.037 0.159 0.000 0.633 481 A CB -0.776 18.314 19.000 0.150 0.000 0.819 481 A HN 0.499 nan 8.150 nan 0.000 0.448 482 I N -2.360 118.288 120.570 0.130 0.000 2.406 482 I HA -0.160 4.007 4.170 -0.004 0.000 0.249 482 I C 2.435 178.601 176.117 0.081 0.000 1.122 482 I CA 1.151 62.497 61.300 0.076 0.000 1.431 482 I CB -0.361 37.669 38.000 0.050 0.000 1.087 482 I HN 0.521 nan 8.210 nan 0.000 0.424 483 Y N 2.026 122.319 120.300 -0.012 0.000 2.070 483 Y HA -0.267 4.281 4.550 -0.004 0.000 0.280 483 Y C 2.359 178.252 175.900 -0.013 0.000 1.148 483 Y CA 1.445 59.530 58.100 -0.026 0.000 1.125 483 Y CB -0.725 37.731 38.460 -0.006 0.000 0.975 483 Y HN -0.015 nan 8.280 nan 0.000 0.492 484 L N -0.158 121.026 121.223 -0.065 0.000 1.997 484 L HA -0.404 3.934 4.340 -0.004 0.000 0.227 484 L C 2.717 179.563 176.870 -0.041 0.000 1.087 484 L CA 2.002 56.814 54.840 -0.048 0.000 0.797 484 L CB -1.348 40.815 42.059 0.174 0.000 0.902 484 L HN 0.401 nan 8.230 nan 0.000 0.441 485 A N -0.392 122.406 122.820 -0.037 0.000 1.958 485 A HA -0.228 4.089 4.320 -0.004 0.000 0.221 485 A C 2.134 179.289 177.584 -0.714 0.000 1.178 485 A CA 1.895 53.593 52.037 -0.565 0.000 0.642 485 A CB -0.753 17.985 19.000 -0.435 0.000 0.816 485 A HN 0.476 nan 8.150 nan 0.000 0.453 486 L N -1.053 119.948 121.223 -0.370 0.000 2.313 486 L HA -0.145 4.193 4.340 -0.004 0.000 0.214 486 L C 2.701 179.414 176.870 -0.262 0.000 1.119 486 L CA 0.861 55.524 54.840 -0.295 0.000 0.809 486 L CB -0.366 41.618 42.059 -0.126 0.000 0.933 486 L HN 0.469 nan 8.230 nan 0.000 0.449 487 Q N -0.264 119.357 119.800 -0.300 0.000 2.137 487 Q HA -0.113 4.224 4.340 -0.004 0.000 0.198 487 Q C 0.507 176.427 176.000 -0.134 0.000 0.960 487 Q CA 0.976 56.632 55.803 -0.246 0.000 0.847 487 Q CB 0.125 28.657 28.738 -0.343 0.000 0.915 487 Q HN 0.426 nan 8.270 nan 0.000 0.448 488 D N -0.687 119.645 120.400 -0.114 0.000 2.463 488 D HA 0.037 4.674 4.640 -0.004 0.000 0.224 488 D C 0.933 177.243 176.300 0.018 0.000 1.174 488 D CA 0.180 54.190 54.000 0.018 0.000 0.829 488 D CB 0.614 41.532 40.800 0.196 0.000 0.993 488 D HN 0.128 nan 8.370 nan 0.000 0.497 489 S N -1.031 114.578 115.700 -0.152 0.000 2.506 489 S HA 0.382 4.850 4.470 -0.004 0.000 0.219 489 S C 1.310 175.889 174.600 -0.035 0.000 1.031 489 S CA 0.197 58.297 58.200 -0.165 0.000 0.911 489 S CB 0.492 63.363 63.200 -0.549 0.000 0.812 489 S HN 0.283 nan 8.310 nan 0.000 0.497 490 G N 2.028 110.803 108.800 -0.041 0.000 2.901 490 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.654 490 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.654 490 G C 0.120 175.012 174.900 -0.013 0.000 1.550 490 G CA -0.368 44.725 45.100 -0.010 0.000 0.978 490 G HN 0.381 nan 8.290 nan 0.000 0.566 491 L N 0.389 121.612 121.223 -0.001 0.000 2.386 491 L HA -0.065 4.273 4.340 -0.004 0.000 0.220 491 L C 1.663 178.538 176.870 0.008 0.000 1.115 491 L CA 2.207 57.049 54.840 0.003 0.000 0.780 491 L CB -1.044 41.022 42.059 0.012 0.000 0.902 491 L HN 0.736 nan 8.230 nan 0.000 0.442 492 E N -1.166 119.042 120.200 0.013 0.000 2.409 492 E HA 0.460 4.807 4.350 -0.004 0.000 0.259 492 E C -1.183 175.437 176.600 0.033 0.000 0.932 492 E CA -0.290 56.124 56.400 0.022 0.000 0.809 492 E CB 1.731 31.448 29.700 0.029 0.000 1.341 492 E HN -0.120 nan 8.360 nan 0.000 0.405 493 V N 1.389 121.315 119.914 0.019 0.000 2.667 493 V HA 0.423 4.541 4.120 -0.004 0.000 0.308 493 V C 0.065 176.201 176.094 0.070 0.000 1.048 493 V CA -1.105 61.214 62.300 0.033 0.000 0.928 493 V CB 1.809 33.578 31.823 -0.091 0.000 1.004 493 V HN 0.540 nan 8.190 nan 0.000 0.444 494 N N 3.215 121.983 118.700 0.114 0.000 2.430 494 N HA 0.653 5.390 4.740 -0.004 0.000 0.292 494 N C -1.198 174.367 175.510 0.091 0.000 1.051 494 N CA -0.411 52.732 53.050 0.155 0.000 0.917 494 N CB 2.568 41.152 38.487 0.162 0.000 1.164 494 N HN 0.551 nan 8.380 nan 0.000 0.484 495 I N 1.398 121.986 120.570 0.031 0.000 2.498 495 I HA 0.320 4.488 4.170 -0.004 0.000 0.290 495 I C -0.421 175.633 176.117 -0.105 0.000 1.032 495 I CA -1.089 60.188 61.300 -0.038 0.000 1.073 495 I CB 2.309 40.270 38.000 -0.065 0.000 1.251 495 I HN 0.135 nan 8.210 nan 0.000 0.426 496 V N 4.978 124.786 119.914 -0.178 0.000 2.588 496 V HA 0.729 4.847 4.120 -0.004 0.000 0.304 496 V C -0.728 175.303 176.094 -0.105 0.000 1.042 496 V CA 0.153 62.322 62.300 -0.220 0.000 0.877 496 V CB 2.030 33.588 31.823 -0.441 0.000 0.996 496 V HN 0.885 nan 8.190 nan 0.000 0.425 497 T N 2.756 117.279 114.554 -0.052 0.000 2.906 497 T HA 0.552 4.900 4.350 -0.004 0.000 0.295 497 T C -0.279 174.383 174.700 -0.063 0.000 1.075 497 T CA 0.136 62.243 62.100 0.012 0.000 1.005 497 T CB 1.873 70.786 68.868 0.075 0.000 1.136 497 T HN 0.924 nan 8.240 nan 0.000 0.498 498 D N 0.742 121.113 120.400 -0.048 0.000 2.402 498 D HA 0.222 4.859 4.640 -0.004 0.000 0.216 498 D C 0.305 176.749 176.300 0.240 0.000 1.128 498 D CA -0.179 53.720 54.000 -0.168 0.000 0.833 498 D CB 0.196 40.883 40.800 -0.187 0.000 0.971 498 D HN 0.235 nan 8.370 nan 0.000 0.503 499 S N 0.935 116.823 115.700 0.313 0.000 2.415 499 S HA 0.057 4.525 4.470 -0.004 0.000 0.313 499 S C 1.060 175.859 174.600 0.331 0.000 1.067 499 S CA -0.577 57.817 58.200 0.324 0.000 1.099 499 S CB 1.011 64.358 63.200 0.244 0.000 0.991 499 S HN 0.263 nan 8.310 nan 0.000 0.491 500 Q N 4.941 124.894 119.800 0.254 0.000 2.096 500 Q HA -0.220 4.118 4.340 -0.004 0.000 0.204 500 Q C 1.327 177.346 176.000 0.030 0.000 0.982 500 Q CA 1.804 57.570 55.803 -0.060 0.000 0.850 500 Q CB -0.389 28.210 28.738 -0.231 0.000 0.901 500 Q HN 0.919 nan 8.270 nan 0.000 0.422 501 Y N 0.930 121.229 120.300 -0.001 0.000 1.967 501 Y HA -0.386 4.162 4.550 -0.004 0.000 0.260 501 Y C 2.236 178.145 175.900 0.014 0.000 1.181 501 Y CA 2.655 60.762 58.100 0.012 0.000 1.097 501 Y CB -0.958 37.523 38.460 0.035 0.000 0.934 501 Y HN 0.258 nan 8.280 nan 0.000 0.492 502 A N 0.059 122.780 122.820 -0.164 0.000 2.015 502 A HA -0.095 4.223 4.320 -0.004 0.000 0.219 502 A C 2.433 179.918 177.584 -0.165 0.000 1.163 502 A CA 1.312 53.186 52.037 -0.273 0.000 0.646 502 A CB -1.018 17.944 19.000 -0.064 0.000 0.806 502 A HN 0.650 nan 8.150 nan 0.000 0.448 503 L N -0.565 120.617 121.223 -0.068 0.000 2.017 503 L HA -0.147 4.190 4.340 -0.004 0.000 0.208 503 L C 2.622 179.448 176.870 -0.073 0.000 1.073 503 L CA 1.768 56.580 54.840 -0.046 0.000 0.745 503 L CB -0.921 41.121 42.059 -0.029 0.000 0.894 503 L HN 0.467 nan 8.230 nan 0.000 0.432 504 G N 0.180 108.916 108.800 -0.107 0.000 2.459 504 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.217 504 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.217 504 G C 1.528 176.407 174.900 -0.035 0.000 1.183 504 G CA 1.117 46.173 45.100 -0.073 0.000 0.776 504 G HN 0.374 nan 8.290 nan 0.000 0.552 505 I N 0.501 120.971 120.570 -0.166 0.000 2.127 505 I HA -0.175 3.993 4.170 -0.004 0.000 0.241 505 I C 2.667 178.757 176.117 -0.045 0.000 1.075 505 I CA 1.120 62.316 61.300 -0.173 0.000 1.334 505 I CB -0.137 37.594 38.000 -0.450 0.000 1.040 505 I HN 0.152 nan 8.210 nan 0.000 0.405 506 I N -0.385 120.157 120.570 -0.046 0.000 2.439 506 I HA -0.252 3.916 4.170 -0.004 0.000 0.251 506 I C 2.432 178.629 176.117 0.134 0.000 1.139 506 I CA 0.970 62.300 61.300 0.050 0.000 1.438 506 I CB -0.256 37.746 38.000 0.002 0.000 1.085 506 I HN 0.277 nan 8.210 nan 0.000 0.427 507 Q N 0.734 120.591 119.800 0.095 0.000 2.364 507 Q HA -0.071 4.267 4.340 -0.004 0.000 0.207 507 Q C 1.806 177.932 176.000 0.209 0.000 0.970 507 Q CA 1.065 56.944 55.803 0.127 0.000 0.888 507 Q CB 0.072 28.858 28.738 0.080 0.000 0.951 507 Q HN 0.547 nan 8.270 nan 0.000 0.469 508 A N -0.262 122.714 122.820 0.260 0.000 2.337 508 A HA 0.054 4.372 4.320 -0.004 0.000 0.227 508 A C 0.009 177.767 177.584 0.290 0.000 1.259 508 A CA -0.121 52.137 52.037 0.370 0.000 0.870 508 A CB 0.084 19.355 19.000 0.452 0.000 0.927 508 A HN 0.451 nan 8.150 nan 0.000 0.497 509 Q N -0.640 119.274 119.800 0.190 0.000 2.439 509 Q HA -0.131 4.206 4.340 -0.004 0.000 0.325 509 Q C -2.204 173.822 176.000 0.044 0.000 1.372 509 Q CA 0.346 56.141 55.803 -0.012 0.000 0.909 509 Q CB -1.536 27.096 28.738 -0.177 0.000 1.167 509 Q HN 0.546 nan 8.270 nan 0.000 0.418 510 P HA -0.106 nan 4.420 nan 0.000 0.267 510 P C 0.074 177.471 177.300 0.163 0.000 1.201 510 P CA 0.873 64.064 63.100 0.152 0.000 0.775 510 P CB 0.534 32.325 31.700 0.151 0.000 0.854 511 D N -0.866 119.587 120.400 0.087 0.000 2.525 511 D HA 0.031 4.669 4.640 -0.004 0.000 0.231 511 D C 0.028 176.304 176.300 -0.039 0.000 1.216 511 D CA 0.045 54.061 54.000 0.026 0.000 0.813 511 D CB 0.226 40.996 40.800 -0.050 0.000 1.108 511 D HN 0.499 nan 8.370 nan 0.000 0.524 512 Q N -1.191 118.621 119.800 0.021 0.000 2.391 512 Q HA 0.641 4.979 4.340 -0.004 0.000 0.279 512 Q C -1.508 174.540 176.000 0.079 0.000 1.028 512 Q CA -0.954 54.859 55.803 0.016 0.000 0.836 512 Q CB 2.010 30.750 28.738 0.004 0.000 1.414 512 Q HN -0.039 nan 8.270 nan 0.000 0.397 513 S N 0.027 115.771 115.700 0.073 0.000 2.550 513 S HA 0.241 4.709 4.470 -0.004 0.000 0.270 513 S C -0.201 174.443 174.600 0.073 0.000 1.145 513 S CA -0.375 57.912 58.200 0.145 0.000 0.852 513 S CB 2.031 65.377 63.200 0.243 0.000 1.119 513 S HN 0.734 nan 8.310 nan 0.000 0.465 514 E N 1.102 121.333 120.200 0.053 0.000 2.153 514 E HA -0.019 4.329 4.350 -0.004 0.000 0.194 514 E C 0.443 177.071 176.600 0.047 0.000 0.988 514 E CA 0.825 57.241 56.400 0.025 0.000 0.811 514 E CB 0.122 29.816 29.700 -0.010 0.000 0.746 514 E HN 0.456 nan 8.360 nan 0.000 0.466 515 S N 0.286 116.044 115.700 0.097 0.000 2.489 515 S HA 0.054 4.521 4.470 -0.004 0.000 0.277 515 S C 0.883 175.493 174.600 0.017 0.000 1.230 515 S CA -0.649 57.594 58.200 0.073 0.000 1.053 515 S CB 1.333 64.609 63.200 0.125 0.000 0.955 515 S HN -0.029 nan 8.310 nan 0.000 0.488 516 E N 3.242 123.435 120.200 -0.012 0.000 2.118 516 E HA -0.106 4.242 4.350 -0.004 0.000 0.195 516 E C 1.555 178.088 176.600 -0.111 0.000 0.992 516 E CA 1.062 57.431 56.400 -0.053 0.000 0.804 516 E CB -0.321 29.351 29.700 -0.046 0.000 0.741 516 E HN 0.698 nan 8.360 nan 0.000 0.458 517 L N -0.357 120.805 121.223 -0.100 0.000 2.056 517 L HA -0.102 4.236 4.340 -0.004 0.000 0.207 517 L C 2.244 179.001 176.870 -0.188 0.000 1.078 517 L CA 1.355 56.090 54.840 -0.175 0.000 0.749 517 L CB -0.783 41.228 42.059 -0.080 0.000 0.901 517 L HN 0.035 nan 8.230 nan 0.000 0.433 518 V N -0.023 119.833 119.914 -0.097 0.000 2.490 518 V HA -0.285 3.833 4.120 -0.004 0.000 0.250 518 V C 2.148 178.175 176.094 -0.111 0.000 1.061 518 V CA 2.008 64.245 62.300 -0.105 0.000 1.064 518 V CB -0.969 30.809 31.823 -0.075 0.000 0.670 518 V HN 0.548 nan 8.190 nan 0.000 0.461 519 N N -0.421 118.220 118.700 -0.100 0.000 2.270 519 N HA -0.165 4.572 4.740 -0.004 0.000 0.181 519 N C 1.918 177.336 175.510 -0.154 0.000 1.016 519 N CA 0.963 53.950 53.050 -0.105 0.000 0.870 519 N CB -0.108 38.329 38.487 -0.083 0.000 0.979 519 N HN 0.590 nan 8.380 nan 0.000 0.431 520 Q N 0.893 120.544 119.800 -0.247 0.000 1.993 520 Q HA -0.121 4.217 4.340 -0.004 0.000 0.202 520 Q C 2.081 177.915 176.000 -0.275 0.000 0.984 520 Q CA 1.141 56.726 55.803 -0.364 0.000 0.837 520 Q CB -0.268 27.992 28.738 -0.796 0.000 0.902 520 Q HN 0.420 nan 8.270 nan 0.000 0.423 521 I N 0.635 121.028 120.570 -0.296 0.000 2.181 521 I HA -0.353 3.815 4.170 -0.004 0.000 0.247 521 I C 2.225 178.258 176.117 -0.140 0.000 1.081 521 I CA 1.346 62.572 61.300 -0.125 0.000 1.340 521 I CB -0.428 37.503 38.000 -0.115 0.000 1.036 521 I HN 0.203 nan 8.210 nan 0.000 0.417 522 I N 0.606 121.090 120.570 -0.143 0.000 2.226 522 I HA -0.264 3.904 4.170 -0.004 0.000 0.245 522 I C 2.409 178.439 176.117 -0.145 0.000 1.100 522 I CA 1.593 62.802 61.300 -0.152 0.000 1.374 522 I CB -0.345 37.617 38.000 -0.063 0.000 1.057 522 I HN 0.231 nan 8.210 nan 0.000 0.413 523 E N 0.018 120.160 120.200 -0.096 0.000 2.072 523 E HA -0.238 4.110 4.350 -0.004 0.000 0.191 523 E C 2.114 178.690 176.600 -0.040 0.000 0.985 523 E CA 0.830 57.196 56.400 -0.057 0.000 0.801 523 E CB -0.273 29.408 29.700 -0.032 0.000 0.750 523 E HN 0.380 nan 8.360 nan 0.000 0.452 524 Q N 0.928 120.715 119.800 -0.021 0.000 2.029 524 Q HA -0.181 4.156 4.340 -0.004 0.000 0.209 524 Q C 2.465 178.410 176.000 -0.091 0.000 0.999 524 Q CA 1.467 57.256 55.803 -0.023 0.000 0.857 524 Q CB -0.725 28.024 28.738 0.018 0.000 0.926 524 Q HN 0.371 nan 8.270 nan 0.000 0.415 525 L N 0.074 121.180 121.223 -0.196 0.000 2.127 525 L HA -0.173 4.165 4.340 -0.004 0.000 0.211 525 L C 2.392 179.132 176.870 -0.217 0.000 1.089 525 L CA 0.773 55.419 54.840 -0.325 0.000 0.757 525 L CB -0.423 41.182 42.059 -0.757 0.000 0.899 525 L HN 0.202 nan 8.230 nan 0.000 0.434 526 I N -0.684 119.813 120.570 -0.121 0.000 2.286 526 I HA -0.241 3.927 4.170 -0.004 0.000 0.245 526 I C 2.530 178.692 176.117 0.075 0.000 1.104 526 I CA 1.116 62.460 61.300 0.075 0.000 1.397 526 I CB -0.365 37.717 38.000 0.138 0.000 1.072 526 I HN 0.206 nan 8.210 nan 0.000 0.417 527 K N 0.980 121.397 120.400 0.028 0.000 2.103 527 K HA -0.113 4.205 4.320 -0.004 0.000 0.207 527 K C 0.878 177.492 176.600 0.023 0.000 1.048 527 K CA 0.899 57.203 56.287 0.029 0.000 0.930 527 K CB 0.074 32.582 32.500 0.013 0.000 0.716 527 K HN 0.149 nan 8.250 nan 0.000 0.444 528 K N 0.644 121.046 120.400 0.003 0.000 2.234 528 K HA -0.072 4.246 4.320 -0.004 0.000 0.251 528 K C 0.962 177.580 176.600 0.031 0.000 1.011 528 K CA 0.649 56.938 56.287 0.003 0.000 0.889 528 K CB 0.657 33.144 32.500 -0.022 0.000 1.011 528 K HN 0.144 nan 8.250 nan 0.000 0.505 529 E N 0.432 120.650 120.200 0.030 0.000 2.228 529 E HA 0.054 4.402 4.350 -0.004 0.000 0.197 529 E C -0.382 176.247 176.600 0.049 0.000 0.909 529 E CA 0.492 56.916 56.400 0.040 0.000 0.911 529 E CB 0.616 30.334 29.700 0.030 0.000 0.887 529 E HN 0.252 nan 8.360 nan 0.000 0.481 530 K N 0.818 121.244 120.400 0.044 0.000 2.541 530 K HA 0.434 4.752 4.320 -0.004 0.000 0.250 530 K C -1.675 174.961 176.600 0.060 0.000 0.950 530 K CA -0.474 55.848 56.287 0.058 0.000 0.805 530 K CB 2.861 35.391 32.500 0.049 0.000 1.166 530 K HN -0.143 nan 8.250 nan 0.000 0.430 531 V N 3.684 123.647 119.914 0.081 0.000 2.577 531 V HA 0.335 4.452 4.120 -0.004 0.000 0.303 531 V C -1.319 174.860 176.094 0.141 0.000 1.042 531 V CA -0.965 61.380 62.300 0.076 0.000 0.872 531 V CB 1.441 33.276 31.823 0.021 0.000 0.998 531 V HN 0.688 nan 8.190 nan 0.000 0.423 532 Y N 5.735 126.038 120.300 0.006 0.000 2.393 532 Y HA 0.828 5.376 4.550 -0.004 0.000 0.341 532 Y C -1.161 174.739 175.900 0.001 0.000 0.988 532 Y CA -1.044 57.063 58.100 0.012 0.000 1.078 532 Y CB 1.859 40.324 38.460 0.008 0.000 1.203 532 Y HN 0.606 nan 8.280 nan 0.000 0.453 533 L N 5.591 126.384 121.223 -0.717 0.000 2.410 533 L HA 0.970 5.308 4.340 -0.004 0.000 0.270 533 L C -1.585 174.906 176.870 -0.631 0.000 0.983 533 L CA -0.432 54.130 54.840 -0.463 0.000 0.822 533 L CB 1.662 43.590 42.059 -0.217 0.000 1.285 533 L HN 0.795 nan 8.230 nan 0.000 0.409 534 A N 3.554 126.178 122.820 -0.327 0.000 2.587 534 A HA 0.755 5.072 4.320 -0.004 0.000 0.293 534 A C -2.426 175.174 177.584 0.028 0.000 1.087 534 A CA -0.522 51.424 52.037 -0.150 0.000 0.692 534 A CB 1.056 20.027 19.000 -0.047 0.000 1.291 534 A HN 0.825 nan 8.150 nan 0.000 0.407 535 W N 1.583 122.836 121.300 -0.078 0.000 2.656 535 W HA 0.601 5.259 4.660 -0.004 0.000 0.327 535 W C -0.861 175.648 176.519 -0.016 0.000 1.041 535 W CA -0.479 56.839 57.345 -0.045 0.000 1.229 535 W CB 1.882 31.316 29.460 -0.043 0.000 1.397 535 W HN 0.985 nan 8.180 nan 0.000 0.479 536 V N 4.083 123.463 119.914 -0.890 0.000 2.960 536 V HA 0.767 4.885 4.120 -0.004 0.000 0.315 536 V C -2.556 172.499 176.094 -1.731 0.000 1.087 536 V CA -2.999 58.717 62.300 -0.973 0.000 0.982 536 V CB 1.598 33.176 31.823 -0.408 0.000 1.039 536 V HN 0.503 nan 8.190 nan 0.000 0.437 537 P HA 0.425 nan 4.420 nan 0.000 0.274 537 P C -0.290 176.734 177.300 -0.460 0.000 1.237 537 P CA 0.114 62.721 63.100 -0.822 0.000 0.793 537 P CB 0.973 32.480 31.700 -0.320 0.000 0.977 538 A N 1.314 123.920 122.820 -0.357 0.000 2.246 538 A HA 0.362 4.680 4.320 -0.004 0.000 0.291 538 A C -0.249 177.122 177.584 -0.355 0.000 1.103 538 A CA -0.605 51.188 52.037 -0.407 0.000 0.844 538 A CB -0.984 17.659 19.000 -0.596 0.000 1.136 538 A HN 0.813 nan 8.150 nan 0.000 0.500 539 H N -1.532 117.523 119.070 -0.025 0.000 2.592 539 H HA -0.140 4.414 4.556 -0.004 0.000 0.323 539 H C -0.994 174.324 175.328 -0.017 0.000 1.117 539 H CA 1.026 57.066 56.048 -0.013 0.000 1.120 539 H CB -1.526 28.237 29.762 0.000 0.000 1.561 539 H HN 0.470 nan 8.280 nan 0.000 0.409 540 K N 0.622 121.050 120.400 0.047 0.000 2.739 540 K HA 0.259 4.577 4.320 -0.004 0.000 0.288 540 K C 0.150 176.751 176.600 0.002 0.000 1.142 540 K CA 0.171 56.469 56.287 0.017 0.000 1.060 540 K CB 1.581 34.072 32.500 -0.015 0.000 1.338 540 K HN 0.462 nan 8.250 nan 0.000 0.514 541 G N 3.268 112.075 108.800 0.012 0.000 2.118 541 G HA2 0.086 4.044 3.960 -0.004 0.000 0.268 541 G HA3 0.086 4.044 3.960 -0.004 0.000 0.268 541 G C -0.180 174.710 174.900 -0.016 0.000 1.006 541 G CA 0.383 45.482 45.100 -0.002 0.000 1.066 541 G HN 0.546 nan 8.290 nan 0.000 0.388 542 I N 2.801 123.356 120.570 -0.024 0.000 2.468 542 I HA 0.330 4.498 4.170 -0.004 0.000 0.284 542 I C 1.352 177.439 176.117 -0.050 0.000 1.038 542 I CA 0.003 61.291 61.300 -0.020 0.000 1.083 542 I CB 1.584 39.578 38.000 -0.010 0.000 1.223 542 I HN 0.773 nan 8.210 nan 0.000 0.443 543 G N 4.704 113.461 108.800 -0.072 0.000 2.689 543 G HA2 -0.401 3.557 3.960 -0.004 0.000 0.371 543 G HA3 -0.401 3.557 3.960 -0.004 0.000 0.371 543 G C 1.181 175.856 174.900 -0.375 0.000 1.062 543 G CA 1.124 46.124 45.100 -0.166 0.000 0.873 543 G HN 0.835 nan 8.290 nan 0.000 0.697 544 G N 0.076 108.323 108.800 -0.922 0.000 2.448 544 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.218 544 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.218 544 G C 1.599 176.196 174.900 -0.505 0.000 1.135 544 G CA 1.374 45.691 45.100 -1.305 0.000 0.784 544 G HN 0.730 nan 8.290 nan 0.000 0.543 545 N N 1.059 119.654 118.700 -0.174 0.000 2.106 545 N HA -0.130 4.608 4.740 -0.004 0.000 0.188 545 N C 2.099 177.607 175.510 -0.004 0.000 1.029 545 N CA 1.530 54.616 53.050 0.060 0.000 0.848 545 N CB -0.202 38.340 38.487 0.092 0.000 1.007 545 N HN 0.493 nan 8.380 nan 0.000 0.423 546 E N 0.195 120.371 120.200 -0.040 0.000 2.209 546 E HA -0.224 4.124 4.350 -0.004 0.000 0.196 546 E C 1.783 178.370 176.600 -0.022 0.000 0.993 546 E CA 1.309 57.697 56.400 -0.019 0.000 0.819 546 E CB 0.103 29.784 29.700 -0.031 0.000 0.745 546 E HN 0.399 nan 8.360 nan 0.000 0.477 547 Q N -0.725 119.042 119.800 -0.055 0.000 2.204 547 Q HA -0.009 4.328 4.340 -0.004 0.000 0.198 547 Q C 2.105 178.094 176.000 -0.017 0.000 0.946 547 Q CA 1.196 56.968 55.803 -0.051 0.000 0.859 547 Q CB 0.469 29.149 28.738 -0.095 0.000 0.946 547 Q HN 0.197 nan 8.270 nan 0.000 0.474 548 V N 0.692 120.610 119.914 0.007 0.000 2.591 548 V HA -0.180 3.938 4.120 -0.004 0.000 0.249 548 V C 1.715 177.836 176.094 0.044 0.000 1.053 548 V CA 1.729 64.056 62.300 0.044 0.000 1.068 548 V CB -0.600 31.287 31.823 0.107 0.000 0.689 548 V HN 0.385 nan 8.190 nan 0.000 0.462 549 D N 1.824 122.251 120.400 0.046 0.000 2.104 549 D HA -0.261 4.377 4.640 -0.004 0.000 0.194 549 D C 2.092 178.418 176.300 0.044 0.000 0.994 549 D CA 2.058 56.094 54.000 0.060 0.000 0.830 549 D CB -0.136 40.712 40.800 0.080 0.000 0.959 549 D HN 0.602 nan 8.370 nan 0.000 0.452 550 K N -0.228 120.187 120.400 0.025 0.000 2.097 550 K HA -0.086 4.232 4.320 -0.004 0.000 0.205 550 K C 2.218 178.822 176.600 0.006 0.000 1.050 550 K CA 0.965 57.258 56.287 0.011 0.000 0.938 550 K CB -0.656 31.844 32.500 -0.000 0.000 0.718 550 K HN 0.184 nan 8.250 nan 0.000 0.442 551 L N 1.631 122.856 121.223 0.004 0.000 1.970 551 L HA -0.166 4.171 4.340 -0.004 0.000 0.212 551 L C 2.435 179.305 176.870 0.001 0.000 1.071 551 L CA 1.738 56.575 54.840 -0.004 0.000 0.751 551 L CB -0.316 41.737 42.059 -0.009 0.000 0.889 551 L HN 0.329 nan 8.230 nan 0.000 0.432 552 V N -4.977 114.946 119.914 0.015 0.000 3.217 552 V HA -0.041 4.076 4.120 -0.004 0.000 0.264 552 V C 2.192 178.299 176.094 0.023 0.000 1.135 552 V CA 1.454 63.766 62.300 0.020 0.000 1.142 552 V CB -0.050 31.795 31.823 0.036 0.000 0.754 552 V HN 0.361 nan 8.190 nan 0.000 0.484 553 S N 0.967 116.680 115.700 0.022 0.000 2.345 553 S HA 0.231 4.699 4.470 -0.004 0.000 0.219 553 S C 1.495 176.100 174.600 0.008 0.000 1.031 553 S CA 0.768 58.980 58.200 0.019 0.000 0.984 553 S CB -0.674 62.536 63.200 0.016 0.000 0.874 553 S HN 1.132 nan 8.310 nan 0.000 0.451 554 A N 0.849 123.671 122.820 0.003 0.000 2.498 554 A HA 0.300 4.617 4.320 -0.004 0.000 0.287 554 A C 1.489 179.073 177.584 -0.000 0.000 1.000 554 A CA 0.976 53.012 52.037 -0.001 0.000 1.036 554 A CB -1.396 17.601 19.000 -0.005 0.000 0.842 554 A HN 1.205 nan 8.150 nan 0.000 0.474 555 G N 1.403 110.203 108.800 -0.001 0.000 2.258 555 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.233 555 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.233 555 G C 0.744 175.646 174.900 0.003 0.000 1.006 555 G CA 0.369 45.469 45.100 0.000 0.000 0.620 555 G HN 0.746 nan 8.290 nan 0.000 0.511 556 I N 0.974 121.547 120.570 0.006 0.000 2.628 556 I HA 0.281 4.449 4.170 -0.004 0.000 0.255 556 I C 1.490 177.611 176.117 0.007 0.000 1.119 556 I CA 1.887 63.193 61.300 0.009 0.000 1.448 556 I CB -0.808 37.202 38.000 0.016 0.000 1.133 556 I HN 0.646 nan 8.210 nan 0.000 0.438 557 R N 0.000 120.502 120.500 0.004 0.000 2.786 557 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 557 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 557 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535